data_25207 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure Immunogenicity and Protectivity Relationship for the 1585 Malarial Peptide and Its Substitution Analogues ; _BMRB_accession_number 25207 _BMRB_flat_file_name bmr25207.str _Entry_type original _Submission_date 2014-09-08 _Accession_date 2014-09-08 _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 Espejo Fabiola . . 2 Cubillos Marcia . . 3 Salazar 'Luz Mary' . . 4 Guzman Fanny . . 5 Urquiza Mauricio . . 6 Ocampo Marisol . . 7 Silva Yolanda . . 8 Rodriguez Raul . . 9 Lioy Eduardo . . 10 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" 140 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-10-06 original author . stop_ _Original_release_date 2014-10-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure Immunogenicity and Proctivity Relationship for the 1585 Malarial Peptide and Its Substitution Analogues' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12404375 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Espejo Fabiola . . 2 Cubillos Marcia . . 3 Salazar 'Luz Mary' . . 4 Guzman Fanny . . 5 Urquiza Mauricio . . 6 Ocampo Marisol . . 7 Silva Yolanda . . 8 Rodriguez Raul . . 9 Lioy Eduardo . . 10 Patarroyo 'Manuel Elkin' . . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed.' _Journal_volume 40 _Journal_issue 24 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4654 _Page_last 4657 _Year 2001 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name '1585 Malarial Peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Malarial Peptide' $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 2351.851 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence EVLYLKPLAGVYRSLKKQLE loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLU 2 2 VAL 3 3 LEU 4 4 TYR 5 5 LEU 6 6 LYS 7 7 PRO 8 8 LEU 9 9 ALA 10 10 GLY 11 11 VAL 12 12 TYR 13 13 ARG 14 14 SER 15 15 LEU 16 16 LYS 17 17 LYS 18 18 GLN 19 19 LEU 20 20 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 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 2MUE "Structure Immunogenicity And Protectivity Relationship For The 1585 Malarial Peptide And Its Substitution Analogues" 100.00 20 100.00 100.00 2.92e-03 DBJ BAA02617 "major merozoite surface protein precursor, partial [Plasmodium falciparum]" 100.00 539 100.00 100.00 5.91e-03 DBJ BAA02618 "major merozoite surface protein precursor, partial [Plasmodium falciparum]" 100.00 539 100.00 100.00 6.20e-03 DBJ BAA02619 "major merozoite surface protein precursor, partial [Plasmodium falciparum]" 100.00 539 100.00 100.00 5.85e-03 DBJ BAA02620 "major merozoite surface protein precursor, partial [Plasmodium falciparum]" 100.00 539 100.00 100.00 5.91e-03 DBJ BAA02621 "major merozoite surface protein precursor, partial [Plasmodium falciparum]" 100.00 539 100.00 100.00 5.85e-03 EMBL CAA26676 "unnamed protein product [Plasmodium falciparum]" 100.00 1639 100.00 100.00 4.28e-02 EMBL CAA27070 "precursor for the major merozoite surface antigens [Plasmodium falciparum]" 100.00 1630 100.00 100.00 4.74e-02 EMBL CAA33163 "gp195 surface antigen preprotein [Plasmodium falciparum]" 100.00 1639 100.00 100.00 4.28e-02 EMBL CAB36903 "major surface protein-1 [Cloning vector pBSK*-MSP-1s/FCB]" 100.00 1639 100.00 100.00 4.28e-02 GB AAA29709 "merozoite surface protein 1, partial [Plasmodium falciparum]" 100.00 400 100.00 100.00 4.40e-03 GB AAK07641 "merozoite surface protein 1, partial [Plasmodium falciparum]" 100.00 376 100.00 100.00 4.55e-03 GB AAQ16555 "merozoite surface protein 1 [synthetic construct]" 100.00 367 100.00 100.00 2.80e-03 GB ABF18713 "merozoite surface protein 1, partial [Plasmodium falciparum]" 100.00 376 100.00 100.00 4.55e-03 GB ABF18714 "merozoite surface protein 1, partial [Plasmodium falciparum]" 100.00 376 100.00 100.00 4.55e-03 PIR SAZQK1 "major merozoite surface antigen precursor - malaria parasite (Plasmodium falciparum) (strain K1/Thai) [Plasmodium falciparum]" 100.00 1631 100.00 100.00 5.31e-02 PRF 1110241A "protein P195 [Plasmodium falciparum]" 100.00 1640 100.00 100.00 4.70e-02 PRF 1202270A "antigen,major surface [Plasmodium falciparum]" 100.00 1631 100.00 100.00 5.31e-02 SP P04932 "RecName: Full=Merozoite surface protein 1; AltName: Full=Merozoite surface antigens; AltName: Full=PMMSA; AltName: Full=p190; F" 100.00 1630 100.00 100.00 4.74e-02 SP P04933 "RecName: Full=Merozoite surface protein 1; AltName: Full=Merozoite surface antigens; AltName: Full=PMMSA; AltName: Full=p195; F" 100.00 1639 100.00 100.00 4.28e-02 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 . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling TFE 8 mM '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 600 _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 temperature 295 . K pH 3.7 . pH pressure 1 . atm 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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' 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 'Malarial Peptide' _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 GLU HA H 4.300 0.02 . 2 1 1 GLU HB2 H 2.030 0.02 . 3 1 1 GLU HB3 H 2.110 0.02 . 4 1 1 GLU HG3 H 2.410 0.02 . 5 1 1 GLU H H 8.320 0.02 . 6 2 2 VAL H H 7.980 0.02 . 7 2 2 VAL HA H 4.060 0.02 . 8 2 2 VAL HB H 2.120 0.02 . 9 2 2 VAL HG1 H 0.990 0.02 . 10 2 2 VAL HG2 H 0.930 0.02 . 11 3 3 LEU H H 7.940 0.02 . 12 3 3 LEU HA H 4.240 0.02 . 13 3 3 LEU HB2 H 1.660 0.02 . 14 3 3 LEU HB3 H 1.580 0.02 . 15 3 3 LEU HG H 1.460 0.02 . 16 3 3 LEU HD1 H 0.910 0.02 . 17 3 3 LEU HD2 H 0.910 0.02 . 18 4 4 TYR H H 7.700 0.02 . 19 4 4 TYR HA H 4.570 0.02 . 20 4 4 TYR HB2 H 3.030 0.02 . 21 4 4 TYR HB3 H 3.150 0.02 . 22 4 4 TYR HD1 H 7.330 0.02 . 23 4 4 TYR HD2 H 7.330 0.02 . 24 4 4 TYR HE1 H 6.720 0.02 . 25 4 4 TYR HE2 H 6.720 0.02 . 26 5 5 LEU H H 7.740 0.02 . 27 5 5 LEU HA H 4.430 0.02 . 28 5 5 LEU HB2 H 1.760 0.02 . 29 5 5 LEU HB3 H 1.760 0.02 . 30 5 5 LEU HG H 1.650 0.02 . 31 5 5 LEU HD1 H 0.930 0.02 . 32 5 5 LEU HD2 H 0.930 0.02 . 33 6 6 LYS H H 8.020 0.02 . 34 6 6 LYS HA H 4.370 0.02 . 35 6 6 LYS HB2 H 1.960 0.02 . 36 6 6 LYS HB3 H 1.960 0.02 . 37 6 6 LYS HG2 H 1.500 0.02 . 38 6 6 LYS HG3 H 1.500 0.02 . 39 6 6 LYS HD2 H 1.770 0.02 . 40 6 6 LYS HD3 H 1.770 0.02 . 41 6 6 LYS HE2 H 3.290 0.02 . 42 6 6 LYS HE3 H 3.290 0.02 . 43 6 6 LYS HZ H 7.620 0.02 . 44 7 7 PRO HA H 4.800 0.02 . 45 7 7 PRO HB2 H 1.900 0.02 . 46 7 7 PRO HB3 H 2.400 0.02 . 47 7 7 PRO HG2 H 2.170 0.02 . 48 7 7 PRO HG3 H 2.170 0.02 . 49 7 7 PRO HD2 H 3.670 0.02 . 50 7 7 PRO HD3 H 3.760 0.02 . 51 8 8 LEU H H 7.700 0.02 . 52 8 8 LEU HA H 4.300 0.02 . 53 8 8 LEU HB2 H 1.830 0.02 . 54 8 8 LEU HB3 H 1.830 0.02 . 55 8 8 LEU HG H 1.730 0.02 . 56 8 8 LEU HD1 H 0.990 0.02 . 57 8 8 LEU HD2 H 0.920 0.02 . 58 9 9 ALA H H 8.200 0.02 . 59 9 9 ALA HA H 4.210 0.02 . 60 9 9 ALA HB H 1.580 0.02 . 61 10 10 GLY H H 8.260 0.02 . 62 10 10 GLY HA2 H 3.970 0.02 . 63 10 10 GLY HA3 H 3.970 0.02 . 64 11 11 VAL H H 7.830 0.02 . 65 11 11 VAL HA H 3.830 0.02 . 66 11 11 VAL HB H 2.300 0.02 . 67 11 11 VAL HG1 H 0.960 0.02 . 68 11 11 VAL HG2 H 1.090 0.02 . 69 12 12 TYR H H 8.360 0.02 . 70 12 12 TYR HA H 4.260 0.02 . 71 12 12 TYR HB2 H 3.160 0.02 . 72 12 12 TYR HB3 H 3.160 0.02 . 73 12 12 TYR HD1 H 7.110 0.02 . 74 12 12 TYR HD2 H 7.110 0.02 . 75 12 12 TYR HE1 H 6.810 0.02 . 76 12 12 TYR HE2 H 6.810 0.02 . 77 13 13 ARG H H 8.340 0.02 . 78 13 13 ARG HA H 3.960 0.02 . 79 13 13 ARG HB2 H 1.990 0.02 . 80 13 13 ARG HB3 H 1.990 0.02 . 81 13 13 ARG HG2 H 1.740 0.02 . 82 13 13 ARG HG3 H 1.740 0.02 . 83 13 13 ARG HD2 H 3.300 0.02 . 84 13 13 ARG HD3 H 3.300 0.02 . 85 13 13 ARG HH11 H 7.330 0.02 . 86 13 13 ARG HH12 H 7.330 0.02 . 87 14 14 SER H H 7.930 0.02 . 88 14 14 SER HA H 4.320 0.02 . 89 14 14 SER HB2 H 4.020 0.02 . 90 14 14 SER HB3 H 4.020 0.02 . 91 15 15 LEU H H 8.420 0.02 . 92 15 15 LEU HA H 4.170 0.02 . 93 15 15 LEU HB2 H 1.630 0.02 . 94 15 15 LEU HB3 H 1.810 0.02 . 95 15 15 LEU HG H 1.660 0.02 . 96 15 15 LEU HD1 H 0.910 0.02 . 97 15 15 LEU HD2 H 0.910 0.02 . 98 16 16 LYS H H 8.300 0.02 . 99 16 16 LYS HA H 3.900 0.02 . 100 16 16 LYS HB2 H 1.740 0.02 . 101 16 16 LYS HB3 H 1.820 0.02 . 102 16 16 LYS HG2 H 1.390 0.02 . 103 16 16 LYS HG3 H 1.390 0.02 . 104 16 16 LYS HD2 H 1.670 0.02 . 105 16 16 LYS HD3 H 1.670 0.02 . 106 16 16 LYS HE2 H 3.290 0.02 . 107 16 16 LYS HE3 H 3.290 0.02 . 108 16 16 LYS HZ H 7.620 0.02 . 109 17 17 LYS H H 7.800 0.02 . 110 17 17 LYS HA H 4.150 0.02 . 111 17 17 LYS HB2 H 1.610 0.02 . 112 17 17 LYS HB3 H 2.000 0.02 . 113 17 17 LYS HG2 H 1.550 0.02 . 114 17 17 LYS HG3 H 1.550 0.02 . 115 17 17 LYS HD2 H 1.800 0.02 . 116 17 17 LYS HD3 H 1.800 0.02 . 117 17 17 LYS HE2 H 3.290 0.02 . 118 17 17 LYS HE3 H 3.290 0.02 . 119 17 17 LYS HZ H 7.620 0.02 . 120 18 18 GLN H H 7.940 0.02 . 121 18 18 GLN HA H 4.180 0.02 . 122 18 18 GLN HB2 H 2.470 0.02 . 123 18 18 GLN HB3 H 2.270 0.02 . 124 18 18 GLN HG2 H 2.520 0.02 . 125 18 18 GLN HG3 H 2.520 0.02 . 126 18 18 GLN HE21 H 7.160 0.02 . 127 18 18 GLN HE22 H 7.250 0.02 . 128 19 19 LEU H H 8.300 0.02 . 129 19 19 LEU HA H 4.270 0.02 . 130 19 19 LEU HB2 H 1.860 0.02 . 131 19 19 LEU HB3 H 1.860 0.02 . 132 19 19 LEU HG H 1.610 0.02 . 133 19 19 LEU HD1 H 0.910 0.02 . 134 19 19 LEU HD2 H 0.910 0.02 . 135 20 20 GLU H H 7.800 0.02 . 136 20 20 GLU HA H 4.260 0.02 . 137 20 20 GLU HB2 H 2.010 0.02 . 138 20 20 GLU HB3 H 2.180 0.02 . 139 20 20 GLU HG2 H 2.440 0.02 . 140 20 20 GLU HG3 H 2.440 0.02 . stop_ save_