data_25201 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Shortening and modifying the 1513 MSP-1 peptide's alpha-helical region induces protection against malaria ; _BMRB_accession_number 25201 _BMRB_flat_file_name bmr25201.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 . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Espejo Fabiola . . 2 Bermudez Adriana . . 3 Torres Elizabeth . . 4 Urquiza Mauricio . . 5 Rodriguez Raul . . 6 Lopez Yolanda . . 7 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" 109 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-11-10 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 25204 'Malarial Peptide 6673' stop_ _Original_release_date 2014-11-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Shortening modifying the 1513 MSP-1 peptide's alpha-helical region induces protection against malaria' _Citation_status 'in preparation' _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 Espejo Fabiola . . 2 Bermudez Adriana . . 3 Torres Elizabeth . . 4 Urquiza Mauricio . . 5 Rodriguez Raul . . 6 Lopez Yolanda . . 7 Patarroyo 'Manuel Elkin' . . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name '1513 MSP-1 peptide' _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 2162.436 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence GYSLFQKEKMVLNEGTSGTA loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 TYR 3 3 SER 4 4 LEU 5 5 PHE 6 6 GLN 7 7 LYS 8 8 GLU 9 9 LYS 10 10 MET 11 11 VAL 12 12 LEU 13 13 ASN 14 14 GLU 15 15 GLY 16 16 THR 17 17 SER 18 18 GLY 19 19 THR 20 20 ALA 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 PDB 2MU7 "Shortening And Modifying The 1513 Msp-1 Peptide's Alpha-helical Region Induces Protection Against Malaria" 100.00 20 100.00 100.00 4.40e-04 DBJ BAA22601 "merozoite surface protein 1, partial [Plasmodium falciparum]" 100.00 101 100.00 100.00 3.15e-04 DBJ BAD08399 "merozoite surface protein 1 [Plasmodium falciparum]" 100.00 1700 100.00 100.00 2.71e-03 DBJ BAF62268 "merozoite surface protein-1 [Plasmodium falciparum]" 100.00 1627 100.00 100.00 2.62e-03 DBJ BAF62270 "merozoite surface protein-1 [Plasmodium falciparum]" 100.00 1704 100.00 100.00 2.79e-03 DBJ BAF62271 "merozoite surface protein-1 [Plasmodium falciparum]" 100.00 1633 100.00 100.00 2.57e-03 EMBL CAA26254 "unnamed protein product, partial [Plasmodium falciparum]" 100.00 94 100.00 100.00 2.37e-04 EMBL CAA26676 "unnamed protein product [Plasmodium falciparum]" 100.00 1639 100.00 100.00 2.70e-03 EMBL CAA29112 "p190 surface antigen precursor [Plasmodium falciparum]" 100.00 1701 100.00 100.00 2.56e-03 EMBL CAA33163 "gp195 surface antigen preprotein [Plasmodium falciparum]" 100.00 1639 100.00 100.00 2.70e-03 EMBL CAA37135 "merozoite surface protein 1, partial [Plasmodium falciparum]" 100.00 336 100.00 100.00 1.73e-03 GB AAA29653 "major merozoite surface antigen [Plasmodium falciparum]" 100.00 1701 100.00 100.00 2.61e-03 GB AAA29660 "major merozoite surface antigen, partial [Plasmodium falciparum]" 100.00 333 100.00 100.00 1.82e-03 GB AAA29661 "major merozoite surface antigen, partial [Plasmodium falciparum]" 100.00 334 100.00 100.00 1.64e-03 GB AAA29662 "major merozoite surface antigen, partial [Plasmodium falciparum]" 100.00 333 100.00 100.00 1.82e-03 GB AAA29663 "major merozoite surface antigen, partial [Plasmodium falciparum]" 100.00 334 100.00 100.00 1.76e-03 PIR A26868 "major merozoite surface antigen precursor - malaria parasite (Plasmodium falciparum) (strain MAD20/papua New Guinea) [Plasmodiu" 100.00 1701 100.00 100.00 2.56e-03 PIR B25120 "major merozoite surface antigen precursor - malaria parasite (Plasmodium falciparum) (strain MAD20/Papua New Guinea) (fragment)" 100.00 115 100.00 100.00 3.77e-04 PRF 1110241A "protein P195 [Plasmodium falciparum]" 100.00 1640 100.00 100.00 2.67e-03 PRF 1301269A "glycoprotein GP185 [Plasmodium falciparum]" 100.00 233 100.00 100.00 1.69e-03 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 2.70e-03 SP P08569 "RecName: Full=Merozoite surface protein 1; AltName: Full=Merozoite surface antigens; AltName: Full=PMMSA; AltName: Full=p190; F" 100.00 1701 100.00 100.00 2.56e-03 SP P13819 "RecName: Full=Merozoite surface protein 1; AltName: Full=Merozoite surface antigens; AltName: Full=PMMSA; Flags: Precursor" 100.00 1701 100.00 100.00 2.61e-03 SP P13827 "RecName: Full=Merozoite surface protein 1; AltName: Full=Glycoprotein 185; Short=GP185; AltName: Full=Merozoite surface antigen" 100.00 233 100.00 100.00 1.64e-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 $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 $entity 8 mM '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 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 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 GLY HA2 H 3.710 0.02 2 2 1 1 GLY HA3 H 3.850 0.02 2 3 1 1 GLY H H 7.960 0.02 1 4 2 2 TYR H H 8.010 0.02 1 5 2 2 TYR HA H 4.410 0.02 1 6 2 2 TYR HB2 H 3.040 0.02 2 7 2 2 TYR HB3 H 2.990 0.02 2 8 2 2 TYR HD1 H 7.050 0.02 1 9 2 2 TYR HD2 H 7.050 0.02 1 10 2 2 TYR HE1 H 6.750 0.02 1 11 2 2 TYR HE2 H 6.750 0.02 1 12 3 3 SER H H 8.300 0.02 1 13 3 3 SER HA H 4.260 0.02 1 14 3 3 SER HB2 H 4.000 0.02 2 15 3 3 SER HB3 H 3.920 0.02 2 16 4 4 LEU H H 7.730 0.02 1 17 4 4 LEU HA H 4.090 0.02 1 18 4 4 LEU HB2 H 1.450 0.02 2 19 4 4 LEU HB3 H 1.520 0.02 2 20 4 4 LEU HD1 H 0.770 0.02 2 21 4 4 LEU HD2 H 0.840 0.02 2 22 5 5 PHE H H 7.670 0.02 1 23 5 5 PHE HA H 4.300 0.02 1 24 5 5 PHE HB2 H 3.100 0.02 2 25 5 5 PHE HB3 H 3.050 0.02 2 26 5 5 PHE HD1 H 7.130 0.02 3 27 5 5 PHE HD2 H 7.150 0.02 3 28 5 5 PHE HE1 H 7.150 0.02 3 29 5 5 PHE HE2 H 7.130 0.02 3 30 6 6 GLN H H 7.930 0.02 1 31 6 6 GLN HA H 3.850 0.02 1 32 6 6 GLN HB2 H 2.100 0.02 2 33 6 6 GLN HB3 H 2.010 0.02 2 34 6 6 GLN HG2 H 2.250 0.02 1 35 6 6 GLN HG3 H 2.250 0.02 1 36 6 6 GLN HE21 H 6.720 0.02 2 37 6 6 GLN HE22 H 7.520 0.02 2 38 7 7 LYS H H 7.830 0.02 1 39 7 7 LYS HA H 3.980 0.02 1 40 7 7 LYS HB2 H 1.590 0.02 2 41 7 7 LYS HB3 H 1.870 0.02 2 42 7 7 LYS HG2 H 1.340 0.02 1 43 7 7 LYS HG3 H 1.340 0.02 1 44 7 7 LYS HE2 H 2.840 0.02 1 45 7 7 LYS HE3 H 2.840 0.02 1 46 8 8 GLU H H 8.250 0.02 1 47 8 8 GLU HA H 3.920 0.02 1 48 8 8 GLU HB2 H 2.100 0.02 2 49 8 8 GLU HB3 H 2.290 0.02 2 50 8 8 GLU HG2 H 2.500 0.02 1 51 8 8 GLU HG3 H 2.500 0.02 1 52 9 9 LYS H H 7.890 0.02 1 53 9 9 LYS HA H 3.850 0.02 1 54 9 9 LYS HB2 H 2.200 0.02 2 55 9 9 LYS HB3 H 2.290 0.02 2 56 9 9 LYS HG2 H 1.320 0.02 2 57 9 9 LYS HG3 H 1.350 0.02 2 58 9 9 LYS HE2 H 2.900 0.02 1 59 9 9 LYS HE3 H 2.900 0.02 1 60 10 10 MET H H 7.740 0.02 1 61 10 10 MET HA H 4.140 0.02 1 62 10 10 MET HB2 H 2.140 0.02 1 63 10 10 MET HB3 H 2.140 0.02 1 64 10 10 MET HG2 H 2.640 0.02 2 65 10 10 MET HG3 H 2.450 0.02 2 66 11 11 VAL H H 7.950 0.02 1 67 11 11 VAL HA H 3.740 0.02 1 68 11 11 VAL HB H 2.130 0.02 1 69 11 11 VAL HG1 H 0.970 0.02 2 70 11 11 VAL HG2 H 0.870 0.02 2 71 12 12 LEU H H 8.070 0.02 1 72 12 12 LEU HA H 4.140 0.02 1 73 12 12 LEU HB2 H 1.490 0.02 2 74 12 12 LEU HB3 H 1.700 0.02 2 75 12 12 LEU HD1 H 0.790 0.02 1 76 12 12 LEU HD2 H 0.790 0.02 1 77 13 13 ASN H H 7.970 0.02 1 78 13 13 ASN HA H 4.570 0.02 1 79 13 13 ASN HB2 H 2.740 0.02 2 80 13 13 ASN HB3 H 2.780 0.02 2 81 13 13 ASN HD21 H 7.560 0.02 2 82 13 13 ASN HD22 H 6.780 0.02 2 83 14 14 GLU H H 8.070 0.02 1 84 14 14 GLU HA H 4.240 0.02 1 85 14 14 GLU HB2 H 2.070 0.02 2 86 14 14 GLU HB3 H 2.110 0.02 2 87 14 14 GLU HG2 H 2.520 0.02 2 88 14 14 GLU HG3 H 2.440 0.02 2 89 15 15 GLY H H 8.250 0.02 1 90 15 15 GLY HA2 H 3.960 0.02 1 91 15 15 GLY HA3 H 3.960 0.02 1 92 16 16 THR H H 7.870 0.02 1 93 16 16 THR HA H 4.380 0.02 1 94 16 16 THR HB H 4.210 0.02 1 95 16 16 THR HG2 H 1.150 0.02 1 96 17 17 SER H H 8.160 0.02 1 97 17 17 SER HA H 4.430 0.02 1 98 17 17 SER HB2 H 3.900 0.02 2 99 17 17 SER HB3 H 3.920 0.02 2 100 18 18 GLY H H 8.290 0.02 1 101 18 18 GLY HA2 H 3.960 0.02 1 102 18 18 GLY HA3 H 3.960 0.02 1 103 19 19 THR H H 7.900 0.02 1 104 19 19 THR HA H 4.300 0.02 1 105 19 19 THR HB H 4.220 0.02 1 106 19 19 THR HG2 H 1.150 0.02 1 107 20 20 ALA H H 8.090 0.02 1 108 20 20 ALA HA H 4.270 0.02 1 109 20 20 ALA HB H 1.360 0.02 1 stop_ save_