data_6861 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Selected chemical shifts in apo N-CamY ; _BMRB_accession_number 6861 _BMRB_flat_file_name bmr6861.str _Entry_type original _Submission_date 2005-10-13 _Accession_date 2005-10-13 _Entry_origination author _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 Ababou Abdessamad . . 2 Desjarlais John R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 9 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-11-12 original author . stop_ _Original_release_date 2008-11-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solvation energetics and conformational change in EF-hand proteins' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11266616 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ababou Abdessamad . . 2 Desjarlais John R. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 10 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 301 _Page_last 312 _Year 2001 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'calmodulin N-terminal domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'calmodulin N-terminal domain' $N-CamY stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details 'single mutation from Phe to Tyr at position 19' save_ ######################## # Monomeric polymers # ######################## save_N-CamY _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'calmodulin N-terminal domain' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 78 _Mol_residue_sequence ; ADQLTEEQIAEFKEAFSLYD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGN GTIDFPEFLTMMARKMKD ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASP 3 GLN 4 LEU 5 THR 6 GLU 7 GLU 8 GLN 9 ILE 10 ALA 11 GLU 12 PHE 13 LYS 14 GLU 15 ALA 16 PHE 17 SER 18 LEU 19 TYR 20 ASP 21 LYS 22 ASP 23 GLY 24 ASP 25 GLY 26 THR 27 ILE 28 THR 29 THR 30 LYS 31 GLU 32 LEU 33 GLY 34 THR 35 VAL 36 MET 37 ARG 38 SER 39 LEU 40 GLY 41 GLN 42 ASN 43 PRO 44 THR 45 GLU 46 ALA 47 GLU 48 LEU 49 GLN 50 ASP 51 MET 52 ILE 53 ASN 54 GLU 55 VAL 56 ASP 57 ALA 58 ASP 59 GLY 60 ASN 61 GLY 62 THR 63 ILE 64 ASP 65 PHE 66 PRO 67 GLU 68 PHE 69 LEU 70 THR 71 MET 72 MET 73 ALA 74 ARG 75 LYS 76 MET 77 LYS 78 ASP 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 BMRB 18082 "Calmodulin N-Lobe" 100.00 80 98.72 100.00 4.51e-47 BMRB 18302 "CaM N-terminal domain" 98.72 77 98.70 100.00 1.86e-46 BMRB 4174 TR1C 100.00 81 98.72 100.00 5.01e-47 BMRB 6686 "calmodulin n-terminal domain" 96.15 76 98.67 100.00 7.58e-45 BMRB 6862 N-CamY 100.00 78 100.00 100.00 7.81e-48 PDB 1AK8 "Nmr Solution Structure Of Cerium-Loaded Calmodulin Amino- Terminal Domain (Ce2-Tr1c), 23 Structures" 96.15 76 98.67 100.00 7.50e-45 PDB 1F70 "Refined Solution Structure Of Calmodulin N-Terminal Domain" 97.44 76 98.68 100.00 1.22e-45 PDB 1J7O "Solution Structure Of Calcium-calmodulin N-terminal Domain" 96.15 76 98.67 100.00 6.37e-45 PDB 1SW8 "Solution Structure Of The N-Terminal Domain Of Human N60d Calmodulin Refined With Paramagnetism Based Strategy" 100.00 79 97.44 100.00 2.76e-46 PDB 2I08 "Solvation Effect In Conformational Changes Of Ef-Hand Proteins: X-Ray Structure Of Ca2+-Saturated Double Mutant Q41l-K75i Of N-" 97.44 78 97.37 97.37 3.44e-44 PDB 2KUG "Halothane Binds To Druggable Sites In Calcium-calmodulin: Solution Structure Of Halothane-cam N-terminal Domain" 97.44 76 98.68 100.00 1.22e-45 PDB 2LLO "Solution Nmr-derived Structure Of Calmodulin N-lobe Bound With Er Alpha Peptide" 100.00 80 98.72 100.00 4.51e-47 PDB 2LQC "Nmr Solution Structure Of A Ca2+-Calmodulin With A Binding Motif (Nscate) Peptide From The N-Terminal Cytoplasmic Domain Of The" 98.72 77 98.70 100.00 1.86e-46 PDB 2PQ3 "N-Terminal Calmodulin Zn-Trapped Intermediate" 97.44 76 98.68 100.00 1.22e-45 PDB 3B32 "Crystal Structure Of Calcium-Saturated Calmodulin N-Terminal Domain Fragment, Residues 1-75" 96.15 75 98.67 100.00 7.30e-45 PDB 3IFK "Crystal Structure Of Calcium-Saturated Calmodulin N-Terminal Domain Fragment, Residues 1-90" 100.00 90 98.72 100.00 3.48e-47 PDB 3UCT "Structure Of Mn2+-Bound N-Terminal Domain Of Calmodulin In The Presence Of Zn2+" 100.00 79 98.72 100.00 3.85e-47 PDB 3UCW "Structure Of Mg2+ Bound N-Terminal Domain Of Calmodulin" 100.00 79 98.72 100.00 3.85e-47 PDB 3UCY "Structure Of Mg2+ Bound N-Terminal Domain Of Calmodulin In The Presence Of Zn2+" 100.00 79 98.72 100.00 3.85e-47 PDB 4Q57 "Crystal Structure Of The Plectin 1a Actin-binding Domain/n-terminal Domain Of Calmodulin Complex" 83.33 65 98.46 100.00 2.11e-37 EMBL CAA29381 "unnamed protein product [Drosophila melanogaster]" 74.36 58 98.28 100.00 4.33e-31 EMBL CAB65357 "putative calmodulin [Phallusia mammillata]" 61.54 71 100.00 100.00 3.33e-25 EMBL CCD82979 "putative calmodulin [Schistosoma mansoni]" 100.00 154 98.72 100.00 2.34e-46 GB AAH53790 "Cam protein, partial [Xenopus laevis]" 100.00 143 98.72 100.00 1.06e-48 GB ABW89042 "calmodulin [Helianthus annuus]" 50.00 39 97.44 97.44 6.02e-17 GB ABW89043 "calmodulin [Helianthus annuus]" 50.00 39 97.44 97.44 6.02e-17 GB ABW89044 "calmodulin [Helianthus annuus]" 50.00 39 97.44 97.44 6.02e-17 GB ABW89045 "calmodulin [Helianthus annuus]" 50.00 39 97.44 97.44 6.02e-17 REF XP_001869424 "calmodulin [Culex quinquefasciatus]" 75.64 110 98.31 100.00 1.40e-31 REF XP_001995129 "GH22800 [Drosophila grimshawi]" 100.00 122 98.72 100.00 1.24e-46 REF XP_002772218 "calmodulin, putative [Perkinsus marinus ATCC 50983]" 78.21 85 98.36 100.00 6.25e-34 REF XP_005112967 "PREDICTED: calmodulin-like, partial [Aplysia californica]" 60.26 78 97.87 100.00 1.03e-23 REF XP_005391108 "PREDICTED: calmodulin, partial [Chinchilla lanigera]" 100.00 95 98.72 100.00 4.83e-47 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $N-CamY Human 9606 Eukaryota Metazoa Homo sapiens 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 $N-CamY 'recombinant technology' 'E. Coli' Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '600 uL volume' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $N-CamY 1 mM . EDTA 0.1 mM . 'potassium chloride' 100 mM . 'sodium azide' 0.15 mM . H2O 95 % . D2O 5 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _Sample_label $sample_1 save_ save_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ save_COSY _Saveframe_category NMR_applied_experiment _Experiment_name COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.2 0 pH temperature 298 0 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 DSS H 1 'methyl protons' ppm 4.71 internal indirect . . . 1.0 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'calmodulin N-terminal domain' _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 25 25 GLY H H 10.15 . . 2 25 25 GLY HA2 H 4.23 . . 3 25 25 GLY HA3 H 3.79 . . 4 27 27 ILE H H 8.17 . . 5 61 61 GLY H H 9.99 . . 6 61 61 GLY HA2 H 4.10 . . 7 61 61 GLY HA3 H 3.84 . . 8 63 63 ILE H H 8.85 . . 9 63 63 ILE HA H 4.54 . . stop_ save_