data_509 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Conformational analysis of PKI(5-22)amide, the active inhibitory fragment of the inhibitor protein of the cyclic AMP-dependent protein kinase ; _BMRB_accession_number 509 _BMRB_flat_file_name bmr509.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-04-12 _Entry_origination BMRB _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Reed Jennifer . . 2 'de Ropp' Jeffrey S. . 3 Trewhella Jill . . 4 Glass David B. . 5 Liddle William K. . 6 Bradbury E. Morton . 7 Kinzel Volker . . 8 Walsh Donal A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 41 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-11 revision BMRB 'Complete natural source information' 2008-07-10 revision BMRB 'Updating non-standard residue' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-12 revision BMRB 'Error corrected in abrreviations given to non-polymers' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Reed, Jennifer, de Ropp, Jeffrey S., Trewhella, Jill, Glass, David B., Liddle, William K., Bradbury, E. Morton, Kinzel, Volker, Walsh, Donal A., "Conformational analysis of PKI(5-22)amide, the active inhibitory fragment of the inhibitor protein of the cyclic AMP-dependent protein kinase," Biochem. J. 264, 371-380 (1989). ; _Citation_title ; Conformational analysis of PKI(5-22)amide, the active inhibitory fragment of the inhibitor protein of the cyclic AMP-dependent protein kinase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Reed Jennifer . . 2 'de Ropp' Jeffrey S. . 3 Trewhella Jill . . 4 Glass David B. . 5 Liddle William K. . 6 Bradbury E. Morton . 7 Kinzel Volker . . 8 Walsh Donal A. . stop_ _Journal_abbreviation 'Biochem. J.' _Journal_volume 264 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 371 _Page_last 380 _Year 1989 _Details . save_ ################################## # Molecular system description # ################################## save_system_protein_kinase_inhibitor _Saveframe_category molecular_system _Mol_system_name 'protein kinase inhibitor' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'protein kinase inhibitor' $protein_kinase_inhibitor stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_protein_kinase_inhibitor _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'protein kinase inhibitor' _Name_variant 'PKI (5-22) amide active inhibitory fragment' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence TTYADFIASGRTGRRNAIX loop_ _Residue_seq_code _Residue_label 1 THR 2 THR 3 TYR 4 ALA 5 ASP 6 PHE 7 ILE 8 ALA 9 SER 10 GLY 11 ARG 12 THR 13 GLY 14 ARG 15 ARG 16 ASN 17 ALA 18 ILE 19 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1APM "2.0 Angstrom Refined Crystal Structure Of The Catalytic Subunit Of Camp-Dependent Protein Kinase Complexed With A Peptide Inhib" 94.44 20 100.00 100.00 1.07e-01 PDB 1ATP "2.2 Angstrom Refined Crystal Structure Of The Catalytic Subunit Of Camp-Dependent Protein Kinase Complexed With Mnatp And A Pep" 94.44 20 100.00 100.00 1.07e-01 PDB 1CDK "Camp-Dependent Protein Kinase Catalytic Subunit (E.C.2.7.1.37) (Protein Kinase A) Complexed With Protein Kinase Inhibitor Pepti" 94.44 20 100.00 100.00 1.07e-01 PDB 1CMK "Crystal Structures Of The Myristylated Catalytic Subunit Of Camp- Dependent Protein Kinase Reveal Open And Closed Conformations" 94.44 22 100.00 100.00 8.51e-02 PDB 1FMO "Crystal Structure Of A Polyhistidine-Tagged Recombinant Catalytic Subunit Of Camp-Dependent Protein Kinase Complexed With The P" 94.44 20 100.00 100.00 1.07e-01 PDB 1JBP "Crystal Structure Of The Catalytic Subunit Of Camp- Dependent Protein Kinase Complexed With A Substrate Peptide, Adp And Deterg" 83.33 20 100.00 100.00 2.29e+00 PDB 1JLU "Crystal Structure Of The Catalytic Subunit Of Camp-dependent Protein Kinase Complexed With A Phosphorylated Substrate Peptide A" 83.33 20 100.00 100.00 2.53e+00 PDB 1L3R "Crystal Structure Of A Transition State Mimic Of The Catalytic Subunit Of Camp-Dependent Protein Kinase" 83.33 20 100.00 100.00 2.29e+00 PDB 1Q24 "Pka Double Mutant Model Of Pkb In Complex With Mgatp" 94.44 20 100.00 100.00 1.07e-01 PDB 1Q61 "Pka Triple Mutant Model Of Pkb" 94.44 20 100.00 100.00 1.07e-01 PDB 1Q62 "Pka Double Mutant Model Of Pkb" 94.44 20 100.00 100.00 1.07e-01 PDB 1Q8T "The Catalytic Subunit Of Camp-Dependent Protein Kinase (Pka) In Complex With Rho-Kinase Inhibitor Y-27632" 94.44 20 100.00 100.00 1.07e-01 PDB 1Q8U "The Catalytic Subunit Of Camp-Dependent Protein Kinase In Complex With Rho-Kinase Inhibitor H-1152p" 94.44 20 100.00 100.00 1.07e-01 PDB 1Q8W "The Catalytic Subunit Of Camp-Dependent Protein Kinase In Complex With Rho-Kinase Inhibitor Fasudil (Ha-1077)" 94.44 20 100.00 100.00 1.07e-01 PDB 1RDQ "Hydrolysis Of Atp In The Crystal Of Y204a Mutant Of Camp-dependent Protein Kinase" 94.44 20 100.00 100.00 1.07e-01 PDB 1SMH "Protein Kinase A Variant Complex With Completely Ordered N- Terminal Helix" 94.44 20 100.00 100.00 1.07e-01 PDB 1STC "Camp-Dependent Protein Kinase, Alpha-Catalytic Subunit In Complex With Staurosporine" 94.44 20 100.00 100.00 1.07e-01 PDB 1SVE "Crystal Structure Of Protein Kinase A In Complex With Azepane Derivative 1" 94.44 20 100.00 100.00 1.07e-01 PDB 1SVG "Crystal Structure Of Protein Kinase A In Complex With Azepane Derivative 4" 94.44 20 100.00 100.00 1.07e-01 PDB 1SVH "Crystal Structure Of Protein Kinase A In Complex With Azepane Derivative 8" 94.44 20 100.00 100.00 1.07e-01 PDB 1VEB "Crystal Structure Of Protein Kinase A In Complex With Azepane Derivative 5" 94.44 20 100.00 100.00 1.07e-01 PDB 1XH4 "Crystal Structures Of Protein Kinase B Selective Inhibitors In Complex With Protein Kinase A And Mutants" 94.44 20 100.00 100.00 1.07e-01 PDB 1XH5 "Crystal Structures Of Protein Kinase B Selective Inhibitors In Complex With Protein Kinase A And Mutants" 94.44 20 100.00 100.00 1.07e-01 PDB 1XH6 "Crystal Structures Of Protein Kinase B Selective Inhibitors In Complex With Protein Kinase A And Mutants" 94.44 20 100.00 100.00 1.07e-01 PDB 1XH7 "Crystal Structures Of Protein Kinase B Selective Inhibitors In Complex With Protein Kinase A And Mutants" 94.44 20 100.00 100.00 1.07e-01 PDB 1XH8 "Crystal Structures Of Protein Kinase B Selective Inhibitors In Complex With Protein Kinase A And Mutants" 94.44 20 100.00 100.00 1.07e-01 PDB 1XH9 "Crystal Structures Of Protein Kinase B Selective Inhibitors In Complex With Protein Kinase A And Mutants" 94.44 20 100.00 100.00 1.07e-01 PDB 1XHA "Crystal Structures Of Protein Kinase B Selective Inhibitors In Complex With Protein Kinase A And Mutants" 94.44 20 100.00 100.00 1.07e-01 PDB 1YDR "Structure Of Camp-Dependent Protein Kinase, Alpha-Catalytic Subunit In Complex With H7 Protein Kinase Inhibitor 1-(5- Isoquinol" 94.44 20 100.00 100.00 1.07e-01 PDB 1YDS "Structure Of Camp-Dependent Protein Kinase, Alpha-Catalytic Subunit In Complex With H8 Protein Kinase Inhibitor [n-(2-Methylami" 94.44 20 100.00 100.00 1.07e-01 PDB 1YDT "Structure Of Camp-Dependent Protein Kinase, Alpha-Catalytic Subunit In Complex With H89 Protein Kinase Inhibitor N-[2- (4-Bromo" 94.44 20 100.00 100.00 1.07e-01 PDB 2C1A "Structure Of Camp-Dependent Protein Kinase Complexed With Isoquinoline-5-Sulfonic Acid (2-(2-(4-Chlorobenzyloxy) Ethylamino)eth" 94.44 20 100.00 100.00 1.07e-01 PDB 2C1B "Structure Of Camp-Dependent Protein Kinase Complexed With (4r,2s)-5'-(4-(4-Chlorobenzyloxy)pyrrolidin-2- Ylmethanesulfonyl)isoq" 94.44 20 100.00 100.00 1.07e-01 PDB 2CPK "Crystal Structure Of The Catalytic Subunit Of Cyclic Adenosine Monophosphate-Dependent Protein Kinase" 94.44 20 100.00 100.00 1.07e-01 PDB 2ERZ "Crystal Structure Of C-amp Dependent Kinase (pka) Bound To Hydroxyfasudil" 94.44 20 100.00 100.00 1.07e-01 PDB 2F7E "Pka Complexed With (S)-2-(1h-Indol-3-Yl)-1-(5-Isoquinolin-6- Yl-Pyridin-3-Yloxymethyl-Etylamine" 94.44 20 100.00 100.00 1.07e-01 PDB 2F7X "Protein Kinase A Bound To (s)-2-(1h-indol-3-yl)-1-[5-((e)-2- Pyridin-4-yl-vinyl)-pyridin-3-yloxymethyl]-ethylamine" 94.44 20 100.00 100.00 1.07e-01 PDB 2F7Z "Protein Kinase A Bound To (R)-1-(1h-Indol-3-Ylmethyl)-2-(2- Pyridin-4-Yl-[1,7]naphtyridin-5-Yloxy)-Ehylamine" 94.44 20 100.00 100.00 1.07e-01 PDB 2GFC "Camp-Dependent Protein Kinase Pka Catalytic Subunit With Pki-5-24" 94.44 20 100.00 100.00 1.07e-01 PDB 2GNF "Protein Kinase A Fivefold Mutant Model Of Rho-Kinase With Y- 27632" 94.44 20 100.00 100.00 1.07e-01 PDB 2GNG "Protein Kinase A Fivefold Mutant Model Of Rho-Kinase" 94.44 20 100.00 100.00 1.07e-01 PDB 2GNH "Pka Five Fold Mutant Model Of Rho-Kinase With H1152p" 94.44 20 100.00 100.00 1.07e-01 PDB 2GNI "Pka Fivefold Mutant Model Of Rho-Kinase With Inhibitor Fasudil (Ha1077)" 94.44 20 100.00 100.00 1.07e-01 PDB 2GNJ "Pka Three Fold Mutant Model Of Rho-Kinase With Y-27632" 94.44 20 100.00 100.00 1.07e-01 PDB 2GNL "Pka Threefold Mutant Model Of Rho-Kinase With Inhibitor H- 1152p" 94.44 20 100.00 100.00 1.07e-01 PDB 2GU8 "Discovery Of 2-pyrimidyl-5-amidothiophenes As Novel And Potent Inhibitors For Akt: Synthesis And Sar Studies" 94.44 20 100.00 100.00 1.07e-01 PDB 2JDS "Structure Of Camp-Dependent Protein Kinase Complexed With A- 443654" 94.44 20 100.00 100.00 1.07e-01 PDB 2JDT "Structure Of Pka-Pkb Chimera Complexed With Isoquinoline-5- Sulfonic Acid (2-(2-(4-Chlorobenzyloxy) Ethylamino)ethyl) Amide" 94.44 20 100.00 100.00 1.07e-01 PDB 2JDV "Structure Of Pka-Pkb Chimera Complexed With A-443654" 94.44 20 100.00 100.00 1.07e-01 PDB 2OH0 "Crystal Structure Of Protein Kinase A In Complex With Pyridine-Pyrazolopyridine Based Inhibitors" 94.44 20 100.00 100.00 1.07e-01 PDB 2OJF "Crystal Structure Of Protein Kinase A In Complex With Pyridine-Pyrazolopyridine Based Inhibitors" 94.44 20 100.00 100.00 1.07e-01 PDB 2QUR "Crystal Structure Of F327aK285P MUTANT OF CAMP-Dependent Protein Kinase" 94.44 20 100.00 100.00 1.07e-01 PDB 2UVX "Structure Of Pka-Pkb Chimera Complexed With 7-Azaindole" 94.44 20 100.00 100.00 1.07e-01 PDB 2UVY "Structure Of Pka-pkb Chimera Complexed With Methyl-(4-(9h- Purin-6-yl)-benzyl)-amine" 94.44 20 100.00 100.00 1.07e-01 PDB 2UVZ "Structure Of Pka-Pkb Chimera Complexed With C-Phenyl-C-(4-( 9h-Purin-6-Yl)-Phenyl)-Methylamine" 94.44 20 100.00 100.00 1.07e-01 PDB 2UW0 "Structure Of Pka-Pkb Chimera Complexed With 6-(4-(4-(4- Chloro-Phenyl)-Piperidin-4-Yl)-Phenyl)-9h-Purine" 94.44 20 100.00 100.00 1.07e-01 PDB 2UW3 "Structure Of Pka-Pkb Chimera Complexed With 5-Methyl-4- Phenyl-1h-Pyrazole" 94.44 20 100.00 100.00 1.07e-01 PDB 2UW4 "Structure Of Pka-Pkb Chimera Complexed With 2-(4-(5-Methyl- 1h-Pyrazol-4-Yl)-Phenyl)-Ethylamine" 94.44 20 100.00 100.00 1.07e-01 PDB 2UW5 "Structure Of Pka-Pkb Chimera Complexed With (R)-2-(4- Chloro-Phenyl)-2-(4-1h-Pyrazol-4-Yl)-Phenyl)-Ethylamine" 94.44 20 100.00 100.00 1.07e-01 PDB 2UW6 "Structure Of Pka-Pkb Chimera Complexed With (S)-2-(4- Chloro-Phenyl)-2-(4-1h-Pyrazol-4-Yl)-Phenyl)-Ethylamine" 94.44 20 100.00 100.00 1.07e-01 PDB 2UW7 "Structure Of Pka-Pkb Chimera Complexed With 4-(4-Chloro- Phenyl)-4-(4-(1h-Pyrazol-4-Yl)-Phenyl)-Piperidine" 94.44 20 100.00 100.00 1.07e-01 PDB 2UW8 "Structure Of Pka-Pkb Chimera Complexed With 2-(4-Chloro- Phenyl)-2-Phenyl-Ethylamine" 94.44 20 100.00 100.00 1.07e-01 PDB 2UZT "Pka Structures Of Akt, Indazole-Pyridine Inhibitors" 94.44 20 100.00 100.00 1.07e-01 PDB 2UZU "Pka Structures Of Indazole-Pyridine Series Of Akt Inhibitors" 94.44 20 100.00 100.00 1.07e-01 PDB 2UZV "Pka Structures Of Indazole-pyridine Series Of Akt Inhibitors" 94.44 20 100.00 100.00 1.07e-01 PDB 2UZW "Pka Structures Of Indazole-Pyridine Series Of Akt Inhibitors" 94.44 20 100.00 100.00 1.07e-01 PDB 2VNW "Structure Of Pka-Pkb Chimera Complexed With (1-(9h-Purin-6- Yl)piperidin-4-Yl)methanamine" 94.44 20 100.00 100.00 1.07e-01 PDB 2VNY "Structure Of Pka-Pkb Chimera Complexed With (1-(9h-Purin-6- Yl)piperidin-4-Yl)amine" 94.44 20 100.00 100.00 1.07e-01 PDB 2VO0 "Structure Of Pka-Pkb Chimera Complexed With C-(4-(4- Chlorophenyl)-1-(7h-Pyrrolo(2,3-D)pyrimidin-4-Yl)piperidin- 4-Yl)methylam" 94.44 20 100.00 100.00 1.07e-01 PDB 2VO3 "Structure Of Pka-Pkb Chimera Complexed With C-(4-(4- Chlorophenyl)-1-(7h-Pyrrolo(2,3-D)pyrimidin-4-Yl)piperidin- 4-Yl)methylam" 94.44 20 100.00 100.00 1.07e-01 PDB 2VO6 "Structure Of Pka-Pkb Chimera Complexed With 4-(4- Chlorobenzyl)-1-(7h-Pyrrolo(2,3-D)pyrimidin-4-Yl)piperidin- 4-Ylamine" 94.44 20 100.00 100.00 1.07e-01 PDB 2VO7 "Structure Of Pka Complexed With 4-(4-Chlorobenzyl)-1-(7h- Pyrrolo(2,3-D)pyrimidin-4-Yl)piperidin-4-Ylamine" 94.44 20 100.00 100.00 1.07e-01 PDB 3AMA "Protein Kinase A Sixfold Mutant Model Of Aurora B With Inhibitor Jnj- 7706621" 94.44 20 100.00 100.00 1.07e-01 PDB 3AMB "Protein Kinase A Sixfold Mutant Model Of Aurora B With Inhibitor Vx- 680" 94.44 20 100.00 100.00 1.07e-01 PDB 3DND "Camp-dependent Protein Kinase Pka Catalytic Subunit With Pki-5-24" 94.44 20 100.00 100.00 1.07e-01 PDB 3DNE "Camp-dependent Protein Kinase Pka Catalytic Subunit With Pki-5-24" 94.44 20 100.00 100.00 1.07e-01 PDB 3E8C "Crystal Structures Of The Kinase Domain Of Pka In Complex With Atp- Competitive Inhibitors" 94.44 20 100.00 100.00 1.07e-01 PDB 3E8E "Crystal Structures Of The Kinase Domain Of Pka In Complex With Atp- Competitive Inhibitors" 94.44 20 100.00 100.00 1.07e-01 PDB 3FJQ "Crystal Structure Of Camp-Dependent Protein Kinase Catalytic Subunit Alpha In Complex With Peptide Inhibitor Pki Alpha (6-25)" 94.44 20 100.00 100.00 1.07e-01 PDB 3KKV "Structure Of Pka With A Protein Kinase B-selective Inhibitor." 94.44 20 100.00 100.00 1.07e-01 PDB 3L9L "Crystal Structure Of Pka With Compound 36" 94.44 20 100.00 100.00 1.07e-01 PDB 3L9M "Crystal Structure Of Pkab3 (Pka Triple Mutant V123a, L173m, Q181k) With Compound 18" 94.44 20 100.00 100.00 1.07e-01 PDB 3L9N "Crystal Structure Of Pkab3 (Pka Triple Mutant V123a, L173m, Q181k) With Compound 27" 94.44 20 100.00 100.00 1.07e-01 PDB 3MVJ "Human Cyclic Amp-Dependent Protein Kinase Pka Inhibitor Complex" 94.44 20 100.00 100.00 1.07e-01 PDB 3NX8 "Human Camp Dependent Protein Kinase In Complex With Phenol" 94.44 20 100.00 100.00 1.07e-01 PDB 3OOG "Human Camp-Dependent Protein Kinase In Complex With A Small Fragment" 94.44 20 100.00 100.00 1.07e-01 PDB 3OVV "Human Camp-Dependent Protein Kinase In Complex With An Inhibitor" 94.44 20 100.00 100.00 1.07e-01 PDB 3OW3 "Discovery Of Dihydrothieno- And Dihydrofuropyrimidines As Potent Pan Akt Inhibitors" 94.44 20 100.00 100.00 1.07e-01 PDB 3OWP "Human Camp-Dependent Protein Kinase In Complex With An Inhibitor" 94.44 20 100.00 100.00 1.07e-01 PDB 3OXT "Human Camp-Dependent Protein Kinase In Complex With An Inhibitor" 94.44 20 100.00 100.00 1.07e-01 PDB 3P0M "Human Camp-Dependent Protein Kinase In Complex With An Inhibitor" 94.44 20 100.00 100.00 1.07e-01 PDB 3POO "Human Camp-Dependent Protein Kinase In Complex With An Inhibitor" 94.44 20 100.00 100.00 1.07e-01 PDB 3QAL "Crystal Structure Of Arg280ala Mutant Of Catalytic Subunit Of Camp- Dependent Protein Kinase" 94.44 18 100.00 100.00 1.13e-01 PDB 3QAM "Crystal Structure Of Glu208ala Mutant Of Catalytic Subunit Of Camp- Dependent Protein Kinase" 94.44 19 100.00 100.00 1.01e-01 PDB 3VQH "Bromine Sad Partially Resolves Multiple Binding Modes For Pka Inhibitor H-89" 94.44 20 100.00 100.00 1.07e-01 PDB 3WYG "Crystal Structure Of Xpo1p-pki-gsp1p-gtp Complex" 94.44 76 100.00 100.00 2.23e-02 PDB 3ZO1 "The Synthesis And Evaluation Of Diazaspirocyclic Protein Kinase Inhibitors" 94.44 18 100.00 100.00 1.13e-01 PDB 3ZO2 "The Synthesis And Evaluation Of Diazaspirocyclic Protein Kinase Inhibitors" 94.44 20 100.00 100.00 1.07e-01 PDB 3ZO3 "The Synthesis And Evaluation Of Diazaspirocyclic Protein Kinase Inhibitors" 94.44 20 100.00 100.00 1.07e-01 PDB 3ZO4 "The Synthesis And Evaluation Of Diazaspirocyclic Protein Kinase Inhibitors" 94.44 20 100.00 100.00 1.07e-01 PDB 4AXA "Structure Of Pka-pkb Chimera Complexed With (1s)-2-amino-1-( 4-chlorophenyl)-1-(4-(1h-pyrazol-4-yl)phenyl)ethan-1-ol" 94.44 20 100.00 100.00 1.07e-01 PDB 4C33 "Pka-s6k1 Chimera Apo" 94.44 18 100.00 100.00 1.13e-01 PDB 4C34 "Pka-s6k1 Chimera With Staurosporine Bound" 94.44 18 100.00 100.00 1.13e-01 PDB 4C35 "Pka-s6k1 Chimera With Compound 1 (nu1085) Bound" 94.44 18 100.00 100.00 1.13e-01 PDB 4C36 "Pka-s6k1 Chimera With Compound 15e (cct147581) Bound" 94.44 20 100.00 100.00 1.07e-01 PDB 4C37 "Pka-s6k1 Chimera With Compound 21a (cct196539) Bound" 94.44 20 100.00 100.00 1.07e-01 PDB 4C38 "Pka-s6k1 Chimera With Compound 21e (cct239066) Bound" 94.44 20 100.00 100.00 1.07e-01 PDB 4DFX "Crystal Structure Of Myristoylated K7c Catalytic Subunit Of Camp- Dependent Protein Kinase In Complex With Sp20 And Amp-Pnp" 83.33 20 100.00 100.00 2.29e+00 PDB 4DFZ "Crystal Structure Of Myristoylated K7c Catalytic Subunit Of Camp- Dependent Protein Kinase In Complex With Sp20" 83.33 20 100.00 100.00 2.29e+00 PDB 4DG0 "Crystal Structure Of Myristoylated Wt Catalytic Subunit Of Camp- Dependent Protein Kinase In Complex With Sp20 And Amp-Pnp" 83.33 20 100.00 100.00 2.29e+00 PDB 4DG2 "Crystal Structure Of Myristoylated Wt Catalytic Subunit Of Camp- Dependent Protein Kinase In Complex With Sp20" 83.33 20 100.00 100.00 2.29e+00 PDB 4DG3 "Crystal Structure Of R336a Mutant Of Camp-dependent Protein Kinase With Unphosphorylated Turn Motif." 94.44 20 100.00 100.00 1.07e-01 PDB 4DH1 "Low Temperature X-ray Structure Of Camp Dependent Protein Kinase A Catalytic Subunit With Low Mg2+, Atp And Ip20" 94.44 20 100.00 100.00 1.07e-01 PDB 4DH3 "Low Temperature X-ray Structure Of Camp Dependent Protein Kinase A Catalytic Subunit With High Mg2+, Atp And Ip20" 94.44 20 100.00 100.00 1.07e-01 PDB 4DH5 "Room Temperature X-ray Structure Of Camp Dependent Protein Kinase A Catalytic Subunit With High Mg2+, Adp, Phosphate, And Ip20" 94.44 20 100.00 100.00 1.07e-01 PDB 4DH7 "Low Temperature X-ray Structure Of Camp Dependent Protein Kinase A Catalytic Subunit With High Mg2+, Amp-pnp And Ip20'" 94.44 20 100.00 100.00 1.07e-01 PDB 4DH8 "Room Temperature X-ray Structure Of Camp Dependent Protein Kinase A Catalytic Subunit With High Mg2+, Amp-pnp And Ip20" 94.44 20 100.00 100.00 1.07e-01 PDB 4HPT "Crystal Structure Of The Catalytic Subunit Of Camp-dependent Protein Kinase Displaying Complete Phosphoryl Transfer Of Amp-pnp " 83.33 20 100.00 100.00 2.53e+00 PDB 4HPU "Crystal Structure Of The Catalytic Subunit Of Camp-dependent Protein Kinase Displaying Partial Phosphoryl Transfer Of Amp-pnp O" 83.33 20 100.00 100.00 2.53e+00 PDB 4IAC "X-ray Structure Of Camp Dependent Protein Kinase A In Compelx With High Mg2+ Concentration, Amp-pcp And Pseudo-substrate Peptid" 83.33 20 100.00 100.00 2.29e+00 PDB 4IAD "Low Temperature X-ray Structure Of Camp Dependent Protein Kinase A In Compelx With High Mg2+ Concentration, Adp And Phosphoryla" 83.33 20 100.00 100.00 2.53e+00 PDB 4IAF "Room Temperature X-ray Structure Of Camp Dependent Protein Kinase A In Complex With High Mg2+ Concentration, Adp And Phosphoryl" 83.33 20 100.00 100.00 2.53e+00 PDB 4IAI "X-ray Structure Of Camp Dependent Protein Kinase A In Complex With High Ca2+ Concentration, Adp And Phosphorylated Peptide Psp2" 83.33 20 100.00 100.00 2.53e+00 PDB 4IAK "Low Temperature X-ray Structure Of Camp Dependent Protein Kinase A In Complex With High Sr2+ Concentration, Adp And Phosphoryla" 83.33 20 100.00 100.00 2.53e+00 PDB 4IAY "Room Temperature X-ray Structure Of Camp Dependent Protein Kinase A In Complex With High Sr2+ Concentration, Adp And Phosphoryl" 83.33 20 100.00 100.00 2.53e+00 PDB 4IAZ "Structure Of Camp Dependent Protein Kinase A In Complex With High Ba2+ Concentration, Adp And Phosphorylated Peptide Psp20" 83.33 20 100.00 100.00 2.53e+00 PDB 4IB0 "X-ray Structure Of Camp Dependent Protein Kinase A In Complex With High Na+ Concentration, Adp And Phosphorylated Peptide Psp20" 83.33 20 100.00 100.00 2.53e+00 PDB 4IB1 "Structure Of Camp Dependent Protein Kinase A In Complex With High K+ Concentration, Adp And Phosphorylated Peptide Psp20" 83.33 20 100.00 100.00 2.53e+00 PDB 4IB3 "Structure Of Camp Dependent Protein Kinase A In Complex With Adp, Phosphorylated Peptide Psp20, And No Metal" 83.33 20 100.00 100.00 2.53e+00 PDB 4IE9 "Bovine Pka C-alpha In Complex With 3-pyridylmethyl-5-methyl-1h- Pyrazole-3-carboxylate" 94.44 20 100.00 100.00 1.07e-01 PDB 4IJ9 "Bovine Pka C-alpha In Complex With 2-[[5-(4-pyridyl)-1h-1,2,4-triazol- 3-yl]sulfanyl]-1-(2-thiophenyl)ethanone" 94.44 20 100.00 100.00 1.07e-01 PDB 4O21 "Product Complex Of Metal-free Pkac, Atp-gamma-s And Sp20" 83.33 20 100.00 100.00 2.53e+00 PDB 4O22 "Binary Complex Of Metal-free Pkac With Sp20" 83.33 20 100.00 100.00 2.29e+00 DBJ BAE23970 "unnamed protein product [Mus musculus]" 94.44 76 100.00 100.00 2.48e-02 DBJ BAG34798 "unnamed protein product [Homo sapiens]" 94.44 76 100.00 100.00 2.16e-02 DBJ BAG74186 "protein kinase (cAMP-dependent, catalytic) inhibitor alpha [synthetic construct]" 94.44 76 100.00 100.00 2.10e-02 EMBL CAG33333 "PKIA [Homo sapiens]" 94.44 76 100.00 100.00 2.10e-02 GB AAA39940 "inhibitor of cAMP-dependent protein kinase [Mus musculus]" 94.44 76 100.00 100.00 2.48e-02 GB AAA40867 "cAMP-dependent protein kinase inhibitor [Rattus norvegicus]" 94.44 76 100.00 100.00 2.48e-02 GB AAA72716 "protein kinase inhibitor [synthetic construct]" 94.44 77 100.00 100.00 2.23e-02 GB AAB21141 "protein kinase inhibitor [Homo sapiens]" 94.44 76 100.00 100.00 2.10e-02 GB AAF34733 "protein kinase inhibitor alpha [Sus scrofa]" 94.44 76 100.00 100.00 2.10e-02 PIR A46224 "3',5'-cyclic adenosine monophosphate-dependent protein kinase inhibitor alpha isoform - rat" 94.44 76 100.00 100.00 2.10e-02 REF NP_001032709 "cAMP-dependent protein kinase inhibitor alpha [Bos taurus]" 94.44 76 100.00 100.00 2.29e-02 REF NP_001180351 "protein kinase (cAMP-dependent, catalytic) inhibitor alpha [Macaca mulatta]" 94.44 76 100.00 100.00 2.10e-02 REF NP_006814 "cAMP-dependent protein kinase inhibitor alpha [Homo sapiens]" 94.44 76 100.00 100.00 2.10e-02 REF NP_032888 "cAMP-dependent protein kinase inhibitor alpha [Mus musculus]" 94.44 76 100.00 100.00 2.48e-02 REF NP_446224 "cAMP-dependent protein kinase inhibitor alpha [Rattus norvegicus]" 94.44 76 100.00 100.00 2.48e-02 SP P61925 "RecName: Full=cAMP-dependent protein kinase inhibitor alpha; Short=PKI-alpha; AltName: Full=cAMP-dependent protein kinase inhib" 94.44 76 100.00 100.00 2.10e-02 SP P61926 "RecName: Full=cAMP-dependent protein kinase inhibitor alpha; Short=PKI-alpha; AltName: Full=cAMP-dependent protein kinase inhib" 94.44 76 100.00 100.00 2.10e-02 SP P63248 "RecName: Full=cAMP-dependent protein kinase inhibitor alpha; Short=PKI-alpha; AltName: Full=cAMP-dependent protein kinase inhib" 94.44 76 100.00 100.00 2.48e-02 SP P63249 "RecName: Full=cAMP-dependent protein kinase inhibitor alpha; Short=PKI-alpha; AltName: Full=cAMP-dependent protein kinase inhib" 94.44 76 100.00 100.00 2.48e-02 SP Q3SX13 "RecName: Full=cAMP-dependent protein kinase inhibitor alpha; Short=PKI-alpha [Bos taurus]" 94.44 76 100.00 100.00 2.29e-02 TPG DAA22675 "TPA: cAMP-dependent protein kinase inhibitor alpha [Bos taurus]" 94.44 76 100.00 100.00 2.29e-02 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? N N N . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $protein_kinase_inhibitor 'domestic rabbit' 9986 Eukaryota Metazoa Oryctolagus cuniculus generic stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $protein_kinase_inhibitor 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer . _Model . _Field_strength . _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 . pH temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H . . ppm 0 . . . . . $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name 'protein kinase inhibitor' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 3 TYR HB2 H 3 . 1 2 . 3 TYR HB3 H 3 . 1 3 . 3 TYR HD1 H 7.12 . 1 4 . 3 TYR HD2 H 7.12 . 1 5 . 3 TYR HE1 H 6.81 . 1 6 . 3 TYR HE2 H 6.81 . 1 7 . 4 ALA HB H 1.31 . 1 8 . 5 ASP HB2 H 2.7 . 1 9 . 5 ASP HB3 H 2.7 . 1 10 . 6 PHE HB2 H 3.1 . 1 11 . 6 PHE HB3 H 3.1 . 1 12 . 6 PHE HD1 H 7.2 . 1 13 . 6 PHE HD2 H 7.2 . 1 14 . 6 PHE HE1 H 7.32 . 1 15 . 6 PHE HE2 H 7.32 . 1 16 . 7 ILE HB H 1.83 . 1 17 . 7 ILE HG2 H 0.84 . 1 18 . 7 ILE HD1 H 0.81 . 1 19 . 11 ARG HB2 H 1.76 . 1 20 . 11 ARG HB3 H 1.76 . 1 21 . 11 ARG HG2 H 1.62 . 1 22 . 11 ARG HG3 H 1.62 . 1 23 . 11 ARG HD2 H 3.18 . 1 24 . 11 ARG HD3 H 3.18 . 1 25 . 14 ARG HB2 H 1.76 . 1 26 . 14 ARG HB3 H 1.76 . 1 27 . 14 ARG HG2 H 1.62 . 1 28 . 14 ARG HG3 H 1.62 . 1 29 . 14 ARG HD2 H 3.18 . 1 30 . 14 ARG HD3 H 3.18 . 1 31 . 15 ARG HB2 H 1.76 . 1 32 . 15 ARG HB3 H 1.76 . 1 33 . 15 ARG HG2 H 1.62 . 1 34 . 15 ARG HG3 H 1.62 . 1 35 . 15 ARG HD2 H 3.18 . 1 36 . 15 ARG HD3 H 3.18 . 1 37 . 16 ASN HB2 H 2.77 . 1 38 . 16 ASN HB3 H 2.77 . 1 39 . 18 ILE HB H 1.83 . 1 40 . 18 ILE HG2 H 0.93 . 1 41 . 18 ILE HD1 H 0.86 . 1 stop_ save_