data_25204 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Shifting the Polarity of some Critical Residues in Malarial Peptides Binding to Host Cells is a Key Factor in Breaking Conserved Antigens ; _BMRB_accession_number 25204 _BMRB_flat_file_name bmr25204.str _Entry_type original _Submission_date 2014-09-05 _Accession_date 2014-09-05 _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 Cifuentes Gladys . . 2 Bermudez Adriana . . 3 Rodriguez Raul . . 4 Patarroyo 'Manuel Alfonso' . . 5 Patarroyo 'Manuel Elkin' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 137 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-09-14 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25201 '1513 MSP-1 peptide' stop_ _Original_release_date 2015-09-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Shifting the Polarity of some Critical Residues in Malarial Peptides Binding to Host Cells is a Key Factor in Breaking Conserved Antigens ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18473921 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cifuentes Gladys . . 2 Bermudez Adriana . . 3 Rodriguez Raul . . 4 Patarroyo 'Manuel Alfonso' . . 5 Patarroyo 'Manuel Elkin' . . stop_ _Journal_abbreviation 'Med. Chem.' _Journal_volume 4 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 278 _Page_last 292 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Malarial Peptide 6673' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 2457.902 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; YLGRSGGDIIKKMQTLWDEI M ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 TYR 2 2 LEU 3 3 GLY 4 4 ARG 5 5 SER 6 6 GLY 7 7 GLY 8 8 ASP 9 9 ILE 10 10 ILE 11 11 LYS 12 12 LYS 13 13 MET 14 14 GLN 15 15 THR 16 16 LEU 17 17 TRP 18 18 ASP 19 19 GLU 20 20 ILE 21 21 MET stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 2MUA "Shifting The Polarity Of Some Critical Residues In Malarial Peptides Binding To Host Cells Is A Key Factor In Breaking Conserve" 100.00 21 100.00 100.00 6.13e-05 EMBL CAA28241 "ring-infected erythrocyte surface antigen, partial [Plasmodium falciparum]" 95.24 755 100.00 100.00 2.39e-04 EMBL CAD48982 "DNAJ protein, putative [Plasmodium falciparum 3D7]" 95.24 1085 100.00 100.00 2.07e-04 GB AAN36078 "ring-infected erythrocyte surface antigen, putative [Plasmodium falciparum 3D7]" 95.24 1090 100.00 100.00 3.15e-04 GB ETW17862 "ring-infected erythrocyte surface antigen [Plasmodium falciparum Vietnam Oak-Knoll (FVO)]" 95.24 572 100.00 100.00 4.24e-04 GB ETW21002 "ring-infected erythrocyte surface antigen, partial [Plasmodium falciparum Vietnam Oak-Knoll (FVO)]" 95.24 495 100.00 100.00 1.11e-03 GB ETW28257 "hypothetical protein PFFCH_04414 [Plasmodium falciparum FCH/4]" 95.24 1099 100.00 100.00 2.07e-04 GB ETW30242 "hypothetical protein PFFCH_02325 [Plasmodium falciparum FCH/4]" 95.24 994 100.00 100.00 6.13e-04 REF XP_001348165 "ring-infected erythrocyte surface antigen, putative [Plasmodium falciparum 3D7]" 95.24 1090 100.00 100.00 3.15e-04 REF XP_001350954 "DNAJ protein, putative [Plasmodium falciparum 3D7]" 95.24 1085 100.00 100.00 2.07e-04 SP P13830 "RecName: Full=Ring-infected erythrocyte surface antigen; Flags: Precursor" 95.24 1073 100.00 100.00 2.06e-04 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity . . . . . . 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 $entity 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'trifluoroethanol/water 30%/70%' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 10 12 'natural abundance' H2O 70 % . . 'natural abundance' trifluoroethanol 30 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_InsightII _Saveframe_category software _Name InsightII _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'geometry optimization' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.7 . pH pressure 1 . atm temperature 295 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 1 1 TYR HA H 4.380 0.02 1 2 1 1 TYR HB2 H 2.880 0.02 2 3 1 1 TYR HB3 H 2.880 0.02 2 4 1 1 TYR HD1 H 7.010 0.02 3 5 1 1 TYR HD2 H 7.010 0.02 3 6 1 1 TYR HE1 H 6.720 0.02 3 7 1 1 TYR HE2 H 6.720 0.02 3 8 1 1 TYR H H 7.810 0.02 1 9 2 2 LEU H H 7.900 0.02 1 10 2 2 LEU HA H 4.160 0.02 1 11 2 2 LEU HB2 H 1.470 0.02 2 12 2 2 LEU HB3 H 1.470 0.02 2 13 2 2 LEU HG H 1.720 0.02 1 14 2 2 LEU HD1 H 0.810 0.02 2 15 2 2 LEU HD2 H 0.750 0.02 2 16 3 3 GLY H H 7.550 0.02 1 17 3 3 GLY HA2 H 3.820 0.02 2 18 3 3 GLY HA3 H 3.770 0.02 2 19 4 4 ARG H H 8.020 0.02 1 20 4 4 ARG HA H 4.280 0.02 1 21 4 4 ARG HB2 H 1.850 0.02 2 22 4 4 ARG HB3 H 1.740 0.02 2 23 4 4 ARG HG2 H 1.590 0.02 2 24 4 4 ARG HG3 H 1.590 0.02 2 25 4 4 ARG HD2 H 3.100 0.02 2 26 4 4 ARG HD3 H 3.100 0.02 2 27 4 4 ARG HH11 H 7.120 0.02 2 28 4 4 ARG HH12 H 7.120 0.02 2 29 4 4 ARG HH21 H 6.700 0.02 2 30 4 4 ARG HH22 H 6.700 0.02 2 31 5 5 SER H H 8.160 0.02 1 32 5 5 SER HA H 4.410 0.02 1 33 5 5 SER HB2 H 3.850 0.02 2 34 5 5 SER HB3 H 3.850 0.02 2 35 6 6 GLY H H 8.250 0.02 1 36 6 6 GLY HA2 H 3.840 0.02 2 37 6 6 GLY HA3 H 3.840 0.02 2 38 7 7 GLY H H 8.200 0.02 1 39 7 7 GLY HA2 H 3.800 0.02 1 40 7 7 GLY HA3 H 3.800 0.02 1 41 8 8 ASP H H 8.070 0.02 1 42 8 8 ASP HA H 4.460 0.02 1 43 8 8 ASP HB2 H 2.790 0.02 2 44 8 8 ASP HB3 H 2.790 0.02 2 45 9 9 ILE H H 7.760 0.02 1 46 9 9 ILE HA H 3.750 0.02 1 47 9 9 ILE HB H 1.930 0.02 1 48 9 9 ILE HG12 H 1.170 0.02 2 49 9 9 ILE HG13 H 1.530 0.02 2 50 9 9 ILE HG2 H 0.870 0.02 1 51 9 9 ILE HD1 H 0.810 0.02 1 52 10 10 ILE H H 7.630 0.02 1 53 10 10 ILE HA H 3.680 0.02 1 54 10 10 ILE HB H 1.850 0.02 1 55 10 10 ILE HG12 H 1.520 0.02 2 56 10 10 ILE HG13 H 1.170 0.02 2 57 10 10 ILE HG2 H 0.820 0.02 1 58 10 10 ILE HD1 H 0.750 0.02 1 59 11 11 LYS H H 7.620 0.02 1 60 11 11 LYS HA H 4.030 0.02 1 61 11 11 LYS HB2 H 1.850 0.02 2 62 11 11 LYS HB3 H 1.850 0.02 2 63 11 11 LYS HG2 H 1.380 0.02 2 64 11 11 LYS HG3 H 1.470 0.02 2 65 11 11 LYS HD2 H 1.630 0.02 2 66 11 11 LYS HD3 H 1.630 0.02 2 67 11 11 LYS HE2 H 2.900 0.02 2 68 11 11 LYS HE3 H 2.900 0.02 2 69 12 12 LYS H H 7.910 0.02 1 70 12 12 LYS HA H 3.950 0.02 1 71 12 12 LYS HB2 H 1.920 0.02 2 72 12 12 LYS HB3 H 1.920 0.02 2 73 12 12 LYS HG2 H 1.360 0.02 2 74 12 12 LYS HG3 H 1.360 0.02 2 75 12 12 LYS HD2 H 1.580 0.02 2 76 12 12 LYS HD3 H 1.580 0.02 2 77 12 12 LYS HE2 H 2.850 0.02 2 78 12 12 LYS HE3 H 2.850 0.02 2 79 13 13 MET H H 8.380 0.02 1 80 13 13 MET HA H 4.150 0.02 1 81 13 13 MET HB2 H 2.150 0.02 2 82 13 13 MET HB3 H 2.150 0.02 2 83 13 13 MET HG2 H 2.470 0.02 2 84 13 13 MET HG3 H 2.620 0.02 2 85 13 13 MET HE H 1.960 0.02 1 86 14 14 GLN H H 8.500 0.02 1 87 14 14 GLN HA H 3.960 0.02 1 88 14 14 GLN HB2 H 2.060 0.02 2 89 14 14 GLN HB3 H 2.170 0.02 2 90 14 14 GLN HG2 H 2.480 0.02 2 91 14 14 GLN HG3 H 2.270 0.02 2 92 14 14 GLN HE21 H 6.920 0.02 2 93 14 14 GLN HE22 H 6.430 0.02 2 94 15 15 THR H H 7.930 0.02 1 95 15 15 THR HA H 4.340 0.02 1 96 15 15 THR HB H 3.920 0.02 1 97 15 15 THR HG2 H 1.200 0.02 1 98 16 16 LEU H H 7.960 0.02 1 99 16 16 LEU HA H 4.060 0.02 1 100 16 16 LEU HB2 H 1.710 0.02 2 101 16 16 LEU HB3 H 1.710 0.02 2 102 16 16 LEU HG H 1.720 0.02 1 103 16 16 LEU HD1 H 0.810 0.02 2 104 16 16 LEU HD2 H 0.750 0.02 2 105 17 17 TRP H H 8.470 0.02 1 106 17 17 TRP HA H 4.070 0.02 1 107 17 17 TRP HB2 H 3.290 0.02 2 108 17 17 TRP HB3 H 3.290 0.02 2 109 17 17 TRP HD1 H 7.050 0.02 1 110 17 17 TRP HE1 H 9.520 0.02 1 111 17 17 TRP HE3 H 7.470 0.02 1 112 17 17 TRP HZ2 H 7.300 0.02 1 113 17 17 TRP HZ3 H 6.960 0.02 1 114 17 17 TRP HH2 H 7.030 0.02 1 115 18 18 ASP H H 8.420 0.02 1 116 18 18 ASP HA H 4.270 0.02 1 117 18 18 ASP HB2 H 2.840 0.02 2 118 18 18 ASP HB3 H 3.160 0.02 2 119 19 19 GLU H H 8.040 0.02 1 120 19 19 GLU HA H 4.020 0.02 1 121 19 19 GLU HB2 H 2.090 0.02 2 122 19 19 GLU HB3 H 2.290 0.02 2 123 19 19 GLU HG2 H 2.420 0.02 2 124 19 19 GLU HG3 H 2.590 0.02 2 125 20 20 ILE H H 8.140 0.02 1 126 20 20 ILE HA H 3.730 0.02 1 127 20 20 ILE HB H 1.660 0.02 1 128 20 20 ILE HG12 H 1.560 0.02 2 129 20 20 ILE HG13 H 1.040 0.02 2 130 20 20 ILE HG2 H 0.720 0.02 1 131 20 20 ILE HD1 H 0.670 0.02 1 132 21 21 MET H H 8.070 0.02 1 133 21 21 MET HA H 4.150 0.02 1 134 21 21 MET HB2 H 1.340 0.02 2 135 21 21 MET HB3 H 1.550 0.02 2 136 21 21 MET HG2 H 1.750 0.02 2 137 21 21 MET HG3 H 1.660 0.02 2 stop_ save_