data_17256 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Ste5PM24 in the presence of SDS micelle ; _BMRB_accession_number 17256 _BMRB_flat_file_name bmr17256.str _Entry_type new _Submission_date 2010-10-15 _Accession_date 2010-10-15 _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 Bhunia A. . . 2 Bhattacharjya S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-30 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Oligomeric structure of a cathelicidin antimicrobial peptide in dodecylphosphocholine micelle determined by NMR spectroscopy.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20933496 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Saravanan Rathi . . 2 Bhattacharjya Surajit . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_name_full 'Biochimica et biophysica acta' _Journal_volume 1808 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 369 _Page_last 381 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PROTEIN STE5' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PROTEIN STE5' $PROTEIN_STE5 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_PROTEIN_STE5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PROTEIN_STE5 _Molecular_mass 2897.501 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 24 _Mol_residue_sequence ; PLSRGKKWTEKLARFQRSSA KKKR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 44 PRO 2 45 LEU 3 46 SER 4 47 ARG 5 48 GLY 6 49 LYS 7 50 LYS 8 51 TRP 9 52 THR 10 53 GLU 11 54 LYS 12 55 LEU 13 56 ALA 14 57 ARG 15 58 PHE 16 59 GLN 17 60 ARG 18 61 SER 19 62 SER 20 63 ALA 21 64 LYS 22 65 LYS 23 66 LYS 24 67 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2KGN "Solution Structure Of Ste5pm24 In The Zwitterionic Dpc Micelle" 100.00 24 100.00 100.00 8.09e-06 PDB 2L4U "Solution Structure Of Ste5pm24 In The Presence Of Sds Micelle" 100.00 24 100.00 100.00 8.09e-06 DBJ BAA02301 "a component of the pheromone signal transduction pathway [Saccharomyces cerevisiae]" 100.00 917 100.00 100.00 1.56e-06 DBJ GAA22338 "K7_Ste5p [Saccharomyces cerevisiae Kyokai no. 7]" 100.00 917 100.00 100.00 1.29e-06 EMBL CAA87679 "Ste5p [Saccharomyces cerevisiae]" 100.00 917 100.00 100.00 1.32e-06 EMBL CAY78608 "Ste5p [Saccharomyces cerevisiae EC1118]" 100.00 917 100.00 100.00 1.35e-06 GB AAA16896 "putative [Saccharomyces cerevisiae]" 100.00 917 100.00 100.00 1.32e-06 GB AAA35108 "STE5 [Saccharomyces cerevisiae]" 100.00 916 100.00 100.00 1.59e-06 GB AAA35115 "STE5 [Saccharomyces cerevisiae]" 100.00 917 100.00 100.00 1.32e-06 GB AHY75096 "Ste5p [Saccharomyces cerevisiae YJM993]" 100.00 917 100.00 100.00 1.42e-06 GB AJP37826 "Ste5p [Saccharomyces cerevisiae YJM1078]" 100.00 917 100.00 100.00 1.32e-06 PRF 2009363A "STE5 protein" 100.00 917 100.00 100.00 1.32e-06 REF NP_010388 "Ste5p [Saccharomyces cerevisiae S288c]" 100.00 917 100.00 100.00 1.32e-06 SP P32917 "RecName: Full=Protein STE5" 100.00 917 100.00 100.00 1.32e-06 TPG DAA11949 "TPA: Ste5p [Saccharomyces cerevisiae S288c]" 100.00 917 100.00 100.00 1.32e-06 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PROTEIN_STE5 . . . . . . 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 $PROTEIN_STE5 'chemical synthesis' . . . . . 'THIS PEPTIDE IS PREPARED SYNTHETICALLY.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5MM STE5 IN 200MM SDS, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PROTEIN_STE5 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' SDS 200 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 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_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _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 4.5 . pH temperature 308 . 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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 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 'PROTEIN STE5' _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 44 1 PRO HB2 H 2.54 0.020 2 2 44 1 PRO HG2 H 2.07 0.020 2 3 45 2 LEU H H 8.54 0.020 1 4 45 2 LEU HA H 4.42 0.020 1 5 45 2 LEU HB2 H 1.76 0.020 2 6 45 2 LEU HD2 H 0.96 0.020 2 7 46 3 SER H H 8.25 0.020 1 8 46 3 SER HA H 4.42 0.020 1 9 46 3 SER HB2 H 3.90 0.020 2 10 47 4 ARG H H 8.13 0.020 1 11 47 4 ARG HA H 4.37 0.020 1 12 47 4 ARG HB2 H 1.83 0.020 2 13 47 4 ARG HD2 H 3.23 0.020 2 14 47 4 ARG HE H 7.14 0.020 1 15 47 4 ARG HG2 H 1.73 0.020 2 16 48 5 GLY H H 8.21 0.020 1 17 48 5 GLY HA2 H 3.91 0.020 2 18 49 6 LYS H H 7.96 0.020 1 19 49 6 LYS HA H 4.19 0.020 1 20 49 6 LYS HB2 H 1.71 0.020 2 21 49 6 LYS HD2 H 1.46 0.020 2 22 49 6 LYS HG2 H 1.34 0.020 2 23 50 7 LYS H H 8.07 0.020 1 24 50 7 LYS HA H 4.09 0.020 1 25 50 7 LYS HB2 H 1.71 0.020 2 26 50 7 LYS HD2 H 1.25 0.020 2 27 50 7 LYS HG2 H 1.13 0.020 2 28 51 8 TRP H H 7.87 0.020 1 29 51 8 TRP HA H 4.52 0.020 1 30 51 8 TRP HB2 H 3.33 0.020 2 31 51 8 TRP HD1 H 7.34 0.020 1 32 51 8 TRP HE1 H 10.01 0.020 1 33 51 8 TRP HE3 H 7.43 0.020 1 34 52 9 THR H H 7.75 0.020 1 35 52 9 THR HA H 4.19 0.020 1 36 52 9 THR HB H 3.86 0.020 1 37 52 9 THR HG2 H 1.19 0.020 1 38 53 10 GLU H H 7.78 0.020 1 39 53 10 GLU HA H 4.19 0.020 1 40 53 10 GLU HB2 H 2.13 0.020 2 41 53 10 GLU HG2 H 2.54 0.020 2 42 54 11 LYS H H 7.74 0.020 1 43 54 11 LYS HA H 4.19 0.020 1 44 54 11 LYS HB2 H 1.90 0.020 2 45 54 11 LYS HD2 H 1.61 0.020 2 46 54 11 LYS HE2 H 3.05 0.020 2 47 54 11 LYS HE3 H 3.05 0.020 2 48 54 11 LYS HG2 H 1.48 0.020 2 49 55 12 LEU H H 7.76 0.020 1 50 55 12 LEU HA H 4.34 0.020 1 51 55 12 LEU HB2 H 1.77 0.020 2 52 55 12 LEU HD2 H 0.99 0.020 2 53 56 13 ALA H H 7.66 0.020 1 54 56 13 ALA HA H 4.15 0.020 1 55 56 13 ALA HB H 1.48 0.020 1 56 57 14 ARG H H 7.66 0.020 1 57 57 14 ARG HA H 4.13 0.020 1 58 57 14 ARG HB2 H 1.64 0.020 2 59 57 14 ARG HD2 H 3.03 0.020 2 60 57 14 ARG HG2 H 1.39 0.020 2 61 58 15 PHE H H 7.74 0.020 1 62 58 15 PHE HA H 4.59 0.020 1 63 58 15 PHE HB2 H 3.31 0.020 2 64 58 15 PHE HD2 H 7.28 0.020 1 65 58 15 PHE HE2 H 7.32 0.020 1 66 59 16 GLN H H 7.81 0.020 1 67 59 16 GLN HA H 4.31 0.020 1 68 59 16 GLN HB2 H 2.03 0.020 2 69 59 16 GLN HG2 H 2.39 0.020 2 70 60 17 ARG H H 8.19 0.020 1 71 60 17 ARG HA H 4.30 0.020 1 72 60 17 ARG HB2 H 1.95 0.020 2 73 60 17 ARG HD2 H 3.03 0.020 2 74 60 17 ARG HG2 H 1.39 0.020 2 75 61 18 SER H H 8.25 0.020 1 76 61 18 SER HA H 4.43 0.020 1 77 61 18 SER HB2 H 3.98 0.020 2 78 62 19 SER H H 8.13 0.020 1 79 62 19 SER HA H 4.41 0.020 1 80 62 19 SER HB2 H 3.94 0.020 2 81 63 20 ALA H H 8.03 0.020 1 82 63 20 ALA HA H 4.31 0.020 1 83 63 20 ALA HB H 1.41 0.020 1 84 64 21 LYS H H 7.97 0.020 1 85 64 21 LYS HA H 4.30 0.020 1 86 64 21 LYS HB2 H 1.88 0.020 2 87 64 21 LYS HD2 H 1.79 0.020 2 88 64 21 LYS HG2 H 1.71 0.020 2 89 65 22 LYS H H 7.95 0.020 1 90 65 22 LYS HA H 4.26 0.020 1 91 65 22 LYS HB2 H 1.88 0.022 2 92 66 23 LYS H H 7.91 0.020 1 93 66 23 LYS HA H 4.29 0.020 1 94 66 23 LYS HB2 H 1.86 0.020 2 95 66 23 LYS HD2 H 1.78 0.020 2 96 66 23 LYS HG2 H 1.47 0.020 2 97 67 24 ARG H H 8.13 0.020 1 98 67 24 ARG HA H 4.31 0.020 1 99 67 24 ARG HB2 H 1.94 0.020 2 100 67 24 ARG HG2 H 1.43 0.020 2 stop_ save_