data_26504 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A Dynamic Pharmacophore Drives the Interaction between Psalmotoxin-1 and the Putative Drug Target Acid-Sensing Ion Channel 1a ; _BMRB_accession_number 26504 _BMRB_flat_file_name bmr26504.str _Entry_type original _Submission_date 2015-01-15 _Accession_date 2015-01-15 _Entry_origination BMRB _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 Saez Natalie J. . 2 Mobli Mehdi . . 3 Bieri Michael . . 4 Chassagnon Irene R. . 5 Malde Alpeshkumar K. . 6 Gamsjaeger Roland . . 7 Mark Alan E. . 8 Gooley Paul R. . 9 Rash Lachlan D. . 10 King Glenn F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count S2_parameters 1 stop_ loop_ _Data_type _Data_type_count "order parameters" 31 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-01-27 original author . stop_ _Original_release_date 2015-01-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A Dynamic Pharmacophore Drives the Interaction between Psalmotoxin-1 and the Putative Drug Target Acid-Sensing Ion Channel 1a' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21825095 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Saez Natalie J. . 2 Mobli Mehdi . . 3 Bieri Michael . . 4 Chassagnon Irene R. . 5 Malde Alpeshkumar K. . 6 Gamsjaeger Roland . . 7 Mark Alan E. . 8 Gooley Paul R. . 9 Rash Lachlan D. . 10 King Glenn F. . stop_ _Journal_abbreviation 'Mol. Pharmacol.' _Journal_volume 80 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 796 _Page_last 808 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name TRTX-Pc1a _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TRTX-Pc1a $TRTX-Pc1a 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_TRTX-Pc1a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TRTX-Pc1a _Molecular_mass . _Mol_thiol_state 'free and disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 40 _Mol_residue_sequence ; EDCIPKWKGCVNRHGDCCEG LECWKRRRSFEVCVPKTPKT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLU 2 2 ASP 3 3 CYS 4 4 ILE 5 5 PRO 6 6 LYS 7 7 TRP 8 8 LYS 9 9 GLY 10 10 CYS 11 11 VAL 12 12 ASN 13 13 ARG 14 14 HIS 15 15 GLY 16 16 ASP 17 17 CYS 18 18 CYS 19 19 GLU 20 20 GLY 21 21 LEU 22 22 GLU 23 23 CYS 24 24 TRP 25 25 LYS 26 26 ARG 27 27 ARG 28 28 ARG 29 29 SER 30 30 PHE 31 31 GLU 32 32 VAL 33 33 CYS 34 34 VAL 35 35 PRO 36 36 LYS 37 37 THR 38 38 PRO 39 39 LYS 40 40 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 16468 PcTx1 100.00 41 100.00 100.00 1.34e-19 PDB 1LMM "Solution Structure Of Psmalmotoxin 1, The First Characterized Specific Blocker Of Asic1a Na+ Channel" 100.00 40 100.00 100.00 1.75e-19 PDB 2KNI "High-resolution Solution Structure Of The Asic1a Blocker Pctx1" 100.00 41 100.00 100.00 1.34e-19 PDB 3S3X "Structure Of Chicken Acid-Sensing Ion Channel 1 At 3.0 A Resolution In Complex With Psalmotoxin" 92.50 37 100.00 100.00 1.77e-17 PDB 4FZ0 "Crystal Structure Of Acid-Sensing Ion Channel In Complex With Psalmotoxin 1 At Low Ph" 100.00 40 100.00 100.00 1.75e-19 PDB 4FZ1 "Crystal Structure Of Acid-Sensing Ion Channel In Complex With Psalmotoxin 1 At High Ph" 100.00 40 100.00 100.00 1.75e-19 SP P60514 "RecName: Full=Pi-theraphotoxin-Pc1a; Short=Pi-TRTX-Pc1a; AltName: Full=PcTx1; AltName: Full=Psalmotoxin-1" 100.00 40 100.00 100.00 1.75e-19 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TRTX-Pc1a 'Trinidad chevron tarantula' 179874 Eukaryota Metazoa Psalmopoeus cambridgei 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 $TRTX-Pc1a 'recombinant technology' . Escherichia coli . BL21(DE3) 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 $TRTX-Pc1a 450 uM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NESSY _Saveframe_category software _Name NESSY _Version . loop_ _Vendor _Address _Electronic_address 'Rowden White' . . stop_ loop_ _Task 'Data fitting' 'Model selection' 'Model simulation' stop_ _Details . save_ save_relaxGUI _Saveframe_category software _Name relaxGUI _Version . loop_ _Vendor _Address _Electronic_address 'Bieri et al, 2011' . . stop_ loop_ _Task 'Model-free analysis' stop_ _Details . save_ save_HADDOCK _Saveframe_category software _Name HADDOCK _Version . loop_ _Vendor _Address _Electronic_address 'Alexandre Bonvin' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_3D_H(CC)(CO)NH-_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CC)(CO)NH- TOCSY' _Sample_label $sample_1 save_ save_(H)CC(CO)NH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CC(CO)NH-TOCSY _Sample_label $sample_1 save_ save_HCC(CO)NH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCC(CO)NH-TOCSY _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 298 . K pH 6.0 . pH pressure 1 . atm stop_ save_ save_order_parameter_list_1 _Saveframe_category S2_parameters _Details ; Model selection for model-free models (model0 = {}, model1 = {S2}, model2 = {S2, te}, model3 = {S2, Rex}, model4 = { S2, te, Rex }, model5 = {S2, S2f, ts}, model6 = {S2, tf, S2f, ts}, model7 = {S2, S2f, ts, Rex}, model8 = {S2, tf, S2f, ts, Rex}, model9 = {Rex}) was performed using Akaike information criteria (d'Auvergne and Gooley, 2003; d'Auvergne and Gooley, 2008a). ; loop_ _Software_label $NESSY $relaxGUI stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name TRTX-Pc1a _Tau_e_value_units ps _Tau_s_value_units . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _Model_fit _S2_value _S2_value_fit_error _Tau_e_value _Tau_e_value_fit_error _S2f_value _S2f_value_fit_error _S2s_value _S2s_value_fit_error _Tau_s_value _Tau_s_value_fit_error _S2H_value _S2H_value_fit_error _S2N_value _S2N_value_fit_error 2 ASP N 'S2, Rex' 0.649 0.05 . . . . . . . . . . . . 3 CYS N 'S2, S2f, ts' 0.521 0.03 . . . . . . . . . . . . 4 ILE N S2 0.859 0.00 . . . . . . . . . . . . 6 LYS N 'S2, te' 0.834 0.00 . . . . . . . . . . . . 7 TRP N S2 0.878 0.03 . . . . . . . . . . . . 8 LYS N 'S2, Rex' 0.785 0.01 . . . . . . . . . . . . 9 GLY N S2 0.813 0.00 . . . . . . . . . . . . 10 CYS N S2 0.871 0.00 . . . . . . . . . . . . 12 ASN N 'S2, te, Rex' 0.619 0.03 2.27 7.74 . . . . . . . . . . 13 ARG N 'S2, Rex' 0.806 0.02 . . . . . . . . . . . . 14 HIS N 'S2, S2f, ts, Rex' 0.494 0.27 . . . . . . . . . . . . 15 GLY N 'S2, Rex' 0.851 0.02 . . . . . . . . . . . . 16 ASP N 'S2, te, Rex' 0.798 0.00 9.77 6.24 . . . . . . . . . . 17 CYS N 'S2, Rex' 0.805 0.00 . . . . . . . . . . . . 18 CYS N 'S2, Rex' 0.752 0.00 . . . . . . . . . . . . 19 GLU N 'S2, Rex' 0.708 0.00 . . . . . . . . . . . . 20 GLY N 'S2, Rex' 0.708 0.00 . . . . . . . . . . . . 22 GLU N 'S2, Rex' 0.797 0.00 . . . . . . . . . . . . 23 CYS N 'S2, te' 0.828 0.00 . . . . . . . . . . . . 24 TRP N 'S2, Rex' 0.817 0.01 . . . . . . . . . . . . 25 LYS N 'S2, Rex' 0.740 0.01 . . . . . . . . . . . . 27 ARG N 'S2, te, Rex' 0.666 0.01 1.25 4.47 . . . . . . . . . . 28 ARG N 'S2, te, Rex' 0.666 0.08 5.23 1.89 . . . . . . . . . . 29 SER N 'S2, Rex' 0.731 0.04 . . . . . . . . . . . . 30 PHE N 'S2, Rex' 0.710 0.02 . . . . . . . . . . . . 32 VAL N 'S2, te' 0.142 0.04 . . . . . . . . . . . . 33 CYS N 'S2, Rex' 0.806 0.00 . . . . . . . . . . . . 34 VAL N 'S2, Rex' 0.802 0.00 . . . . . . . . . . . . 36 LYS N 'S2, te' 0.803 0.00 . . . . . . . . . . . . 37 THR N 'S2, te' 0.773 0.04 . . . . . . . . . . . . 39 LYS N 'S2, S2f, ts' 0.397 0.00 . . . . . . . . . . . . stop_ save_