data_25202 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Distorting malaria peptide backbone structure to enable fitting into MHC class II molecules renders modified peptides immunogenic and protective. ; _BMRB_accession_number 25202 _BMRB_flat_file_name bmr25202.str _Entry_type original _Submission_date 2014-09-04 _Accession_date 2014-09-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'PEPTIDE BELONGING THE N-TERMINAL REGION DERIVED OF MEROZOITE SURFACE PROTEIN-2 OF PLASMODIUM FALCIPARUM' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cifuentes Gladys . . 2 Patarroyo Manuel E. . 3 Urquiza Mauricio . . 4 Ramirez Luis E. . 5 Reyes Claudia . . 6 Rodriguez Raul . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 124 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-11-10 original author . stop_ _Original_release_date 2014-11-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'RESIDUES BELONGING THE N-TERMINAL REGION DERIVED OF MEROZOITE SURFACE PROTEIN-2 OF PLASMODIUM FALCIPARUM' _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 Cifuentes Gladys . . 2 Patarroyo Manuel E. . 3 Urquiza Mauricio . . 4 Ramirez Luis E. . 5 Reyes Claudia . . 6 Rodriguez Raul . . stop_ _Journal_abbreviation 'J. Med. Chem.' _Journal_volume 46 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2250 _Page_last 2253 _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PEPTIDE BELONGING THE N-TERMINAL REGION DERIVED OF MEROZOITE SURFACE PROTEIN-2 OF PLASMODIUM FALCIPARUM' _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 2397.662 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence KNESKYSNTFINNAYNMSIR loop_ _Residue_seq_code _Residue_label 1 LYS 2 ASN 3 GLU 4 SER 5 LYS 6 TYR 7 SER 8 ASN 9 THR 10 PHE 11 ILE 12 ASN 13 ASN 14 ALA 15 TYR 16 ASN 17 MET 18 SER 19 ILE 20 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-15 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 15075 1-25MSP2 100.00 28 100.00 100.00 1.34e-03 BMRB 15590 MSP2 100.00 222 100.00 100.00 5.30e-04 PDB 2MU8 "Distorting Malaria Peptide Backbone Structure To Enable Fitting Into Mhc Class Ii Molecules Renders Modified Peptides Immunogen" 100.00 20 100.00 100.00 1.97e-03 EMBL CAA37829 "merozoite surface antigen 2 [Plasmodium falciparum]" 100.00 287 100.00 100.00 7.74e-04 EMBL CAA37830 "merozoite surface antigen 2 [Plasmodium falciparum]" 100.00 302 100.00 100.00 8.97e-04 EMBL CAA53701 "glycosylated and myristilated smaller surface antigen [Plasmodium falciparum]" 100.00 278 100.00 100.00 1.01e-03 EMBL CAA53946 "glycosylated and myristilated smaller surface antigen [Plasmodium falciparum]" 100.00 256 100.00 100.00 1.59e-03 EMBL CAA60699 "Merozoite surface antigen 2 [Plasmodium falciparum]" 100.00 264 100.00 100.00 2.00e-03 GB AAA19735 "merozoite surface antigen-2, partial [Plasmodium falciparum]" 100.00 264 100.00 100.00 1.06e-03 GB AAA19737 "merozoite surface antigen 2, partial [Plasmodium falciparum]" 100.00 293 100.00 100.00 5.67e-04 GB AAA19738 "merozoite surface antigen 2, partial [Plasmodium falciparum]" 100.00 248 100.00 100.00 9.81e-04 GB AAA19739 "merozoite surface antigen 2, partial [Plasmodium falciparum]" 100.00 223 100.00 100.00 4.72e-01 GB AAA19740 "merozoite surface antigen 2, partial [Plasmodium falciparum]" 100.00 291 100.00 100.00 2.99e-04 PIR B45632 "merozoite surface antigen 2 - malaria parasite (Plasmodium falciparum) [Plasmodium falciparum]" 100.00 286 100.00 100.00 9.30e-04 PIR C39112 "merozoite 45K surface antigen precursor - malaria parasite (Plasmodium falciparum) (isolate K1) [Plasmodium falciparum]" 100.00 280 100.00 100.00 1.61e-03 PRF 2023165A "surface antigen [Plasmodium falciparum]" 100.00 278 100.00 100.00 1.01e-03 PRF 2023165B "surface antigen [Plasmodium falciparum]" 100.00 256 100.00 100.00 1.59e-03 REF XP_001349578 "merozoite surface protein 2 precursor [Plasmodium falciparum 3D7]" 100.00 272 100.00 100.00 1.05e-03 SP P19260 "RecName: Full=Merozoite surface antigen 2, allelic form 2; Short=MSA-2; AltName: Full=Membrane protein PF7; Flags: Precursor [P" 100.00 287 100.00 100.00 7.74e-04 SP P19599 "RecName: Full=Merozoite surface antigen 2; Short=MSA-2; AltName: Full=AG513; AltName: Full=Merozoite 45 kDa surface antigen; Fl" 100.00 264 100.00 100.00 1.90e-03 SP P50496 "RecName: Full=Merozoite surface antigen 2; Short=MSA-2; Flags: Precursor [Plasmodium falciparum 311]" 100.00 286 100.00 100.00 9.21e-04 SP P50497 "RecName: Full=Merozoite surface antigen 2; Short=MSA-2; Flags: Precursor [Plasmodium falciparum KF1916]" 100.00 274 100.00 100.00 1.17e-03 SP P50498 "RecName: Full=Merozoite surface antigen 2; Short=MSA-2; AltName: Full=45 kDa merozoite surface antigen; Flags: Precursor" 100.00 272 100.00 100.00 1.05e-03 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 _Details $entity 'chemical synthesis' . . . . . 'Synthetic peptide of 20 residues length from MSP-2 protein of Plasmodium falciparum' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'trifluoroethanol/water (30/70 v/v)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 8 mM 'natural abundance' trifluoroethanol 30 % 'natural abundance' water 70 % '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' processing 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 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' '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 LYS HA H 4.160 0.02 . 2 1 1 LYS HB2 H 1.510 0.02 . 3 1 1 LYS HB3 H 1.610 0.02 . 4 1 1 LYS HG2 H 1.310 0.02 . 5 1 1 LYS HG3 H 1.310 0.02 . 6 1 1 LYS HD2 H 1.500 0.02 . 7 1 1 LYS HD3 H 1.500 0.02 . 8 1 1 LYS HE2 H 2.760 0.02 . 9 1 1 LYS HE3 H 2.760 0.02 . 10 2 2 ASN H H 8.310 0.02 . 11 2 2 ASN HA H 4.470 0.02 . 12 2 2 ASN HB2 H 2.590 0.02 . 13 2 2 ASN HB3 H 2.490 0.02 . 14 2 2 ASN HD21 H 7.030 0.02 . 15 2 2 ASN HD22 H 7.490 0.02 . 16 3 3 GLU H H 7.860 0.02 . 17 3 3 GLU HA H 4.270 0.02 . 18 3 3 GLU HB2 H 1.720 0.02 . 19 3 3 GLU HB3 H 1.930 0.02 . 20 3 3 GLU HG2 H 2.240 0.02 . 21 3 3 GLU HG3 H 2.240 0.02 . 22 4 4 SER H H 7.940 0.02 . 23 4 4 SER HA H 4.300 0.02 . 24 4 4 SER HB2 H 3.600 0.02 . 25 4 4 SER HB3 H 3.600 0.02 . 26 5 5 LYS H H 8.040 0.02 . 27 5 5 LYS HA H 4.160 0.02 . 28 5 5 LYS HB2 H 1.450 0.02 . 29 5 5 LYS HB3 H 1.590 0.02 . 30 5 5 LYS HG2 H 1.220 0.02 . 31 5 5 LYS HG3 H 1.220 0.02 . 32 5 5 LYS HD2 H 1.460 0.02 . 33 5 5 LYS HD3 H 1.460 0.02 . 34 5 5 LYS HE2 H 2.730 0.02 . 35 5 5 LYS HE3 H 2.730 0.02 . 36 6 6 TYR H H 7.890 0.02 . 37 6 6 TYR HA H 4.470 0.02 . 38 6 6 TYR HB2 H 2.640 0.02 . 39 6 6 TYR HB3 H 2.640 0.02 . 40 6 6 TYR HD1 H 6.640 0.02 . 41 6 6 TYR HD2 H 6.640 0.02 . 42 6 6 TYR HE1 H 7.060 0.02 . 43 6 6 TYR HE2 H 7.060 0.02 . 44 7 7 SER H H 8.090 0.02 . 45 7 7 SER HA H 4.300 0.02 . 46 7 7 SER HB2 H 3.580 0.02 . 47 7 7 SER HB3 H 3.580 0.02 . 48 8 8 ASN H H 8.230 0.02 . 49 8 8 ASN HA H 4.620 0.02 . 50 8 8 ASN HB2 H 2.580 0.02 . 51 8 8 ASN HB3 H 2.450 0.02 . 52 8 8 ASN HD21 H 7.030 0.02 . 53 8 8 ASN HD22 H 7.480 0.02 . 54 9 9 THR H H 7.710 0.02 . 55 9 9 THR HA H 4.170 0.02 . 56 9 9 THR HB H 3.930 0.02 . 57 9 9 THR HG2 H 0.970 0.02 . 58 10 10 PHE H H 8.010 0.02 . 59 10 10 PHE HA H 4.530 0.02 . 60 10 10 PHE HB2 H 2.860 0.02 . 61 10 10 PHE HB3 H 3.040 0.02 . 62 10 10 PHE HD1 H 7.220 0.02 . 63 10 10 PHE HD2 H 7.220 0.02 . 64 11 11 ILE H H 7.920 0.02 . 65 11 11 ILE HA H 4.150 0.02 . 66 11 11 ILE HB H 1.700 0.02 . 67 11 11 ILE HG12 H 1.050 0.02 . 68 11 11 ILE HG13 H 1.410 0.02 . 69 11 11 ILE HG2 H 0.800 0.02 . 70 11 11 ILE HD1 H 0.790 0.02 . 71 12 12 ASN H H 8.220 0.02 . 72 12 12 ASN HA H 4.550 0.02 . 73 12 12 ASN HB2 H 2.450 0.02 . 74 12 12 ASN HB3 H 2.590 0.02 . 75 12 12 ASN HD21 H 7.030 0.02 . 76 12 12 ASN HD22 H 7.510 0.02 . 77 13 13 ASN H H 8.120 0.02 . 78 13 13 ASN HA H 4.520 0.02 . 79 13 13 ASN HB2 H 2.470 0.02 . 80 13 13 ASN HB3 H 2.560 0.02 . 81 13 13 ASN HD21 H 7.480 0.02 . 82 13 13 ASN HD22 H 7.030 0.02 . 83 14 14 ALA H H 8.120 0.02 . 84 14 14 ALA HA H 4.070 0.02 . 85 14 14 ALA HB H 1.130 0.02 . 86 15 15 TYR H H 7.900 0.02 . 87 15 15 TYR HA H 4.280 0.02 . 88 15 15 TYR HB2 H 2.940 0.02 . 89 15 15 TYR HB3 H 2.720 0.02 . 90 15 15 TYR HD1 H 6.640 0.02 . 91 15 15 TYR HD2 H 6.640 0.02 . 92 15 15 TYR HE1 H 7.030 0.02 . 93 15 15 TYR HE2 H 7.030 0.02 . 94 16 16 ASN H H 8.010 0.02 . 95 16 16 ASN HA H 4.530 0.02 . 96 16 16 ASN HB2 H 2.450 0.02 . 97 16 16 ASN HB3 H 2.650 0.02 . 98 16 16 ASN HD21 H 7.060 0.02 . 99 16 16 ASN HD22 H 7.530 0.02 . 100 17 17 MET H H 7.910 0.02 . 101 17 17 MET HA H 4.350 0.02 . 102 17 17 MET HB2 H 1.960 0.02 . 103 17 17 MET HB3 H 1.810 0.02 . 104 17 17 MET HG2 H 2.490 0.02 . 105 17 17 MET HG3 H 2.410 0.02 . 106 18 18 SER H H 8.070 0.02 . 107 18 18 SER HA H 4.330 0.02 . 108 18 18 SER HB2 H 3.620 0.02 . 109 18 18 SER HB3 H 3.620 0.02 . 110 19 19 ILE H H 7.740 0.02 . 111 19 19 ILE HA H 4.160 0.02 . 112 19 19 ILE HB H 1.770 0.02 . 113 19 19 ILE HG12 H 1.110 0.02 . 114 19 19 ILE HG13 H 1.390 0.02 . 115 19 19 ILE HG2 H 0.830 0.02 . 116 19 19 ILE HD1 H 0.820 0.02 . 117 20 20 ARG H H 7.880 0.02 . 118 20 20 ARG HA H 4.100 0.02 . 119 20 20 ARG HB2 H 1.510 0.02 . 120 20 20 ARG HB3 H 1.700 0.02 . 121 20 20 ARG HG2 H 1.440 0.02 . 122 20 20 ARG HG3 H 1.440 0.02 . 123 20 20 ARG HD2 H 3.080 0.02 . 124 20 20 ARG HD3 H 3.080 0.02 . stop_ save_