data_26520 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Studying Invisible Excited Protein States in Slow Exchange with a Major State Conformation ; _BMRB_accession_number 26520 _BMRB_flat_file_name bmr26520.str _Entry_type original _Submission_date 2015-02-24 _Accession_date 2015-02-24 _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 Vallurupalli Pramodh . . 2 Bouvignies Guillaume . . 3 Kay Lewis E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count T1_relaxation 1 T2_relaxation 2 stop_ loop_ _Data_type _Data_type_count "T1 relaxation values" 65 "T2 relaxation values" 130 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-03-09 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 26519 'Abp1p-Ark1p system' stop_ _Original_release_date 2015-03-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Studying Invisible Excited Protein States in Slow Exchange with a Major State Conformation' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22554188 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vallurupalli Pramodh . . 2 Bouvignies Guillaume . . 3 Kay Lewis E. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 134 _Journal_issue 19 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8148 _Page_last 8161 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'A39G FF domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'A39G FF domain' $A39G_FF 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_A39G_FF _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common A39G_FF _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 71 _Mol_residue_sequence ; ESQPAKKTYTWNTKEEAKQA FKELLKEKRVPSNASWEQAM KMIINDPRYSALAKLSEKKQ AFNAYKVQTEK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLU 2 2 SER 3 3 GLN 4 4 PRO 5 5 ALA 6 6 LYS 7 7 LYS 8 8 THR 9 9 TYR 10 10 THR 11 11 TRP 12 12 ASN 13 13 THR 14 14 LYS 15 15 GLU 16 16 GLU 17 17 ALA 18 18 LYS 19 19 GLN 20 20 ALA 21 21 PHE 22 22 LYS 23 23 GLU 24 24 LEU 25 25 LEU 26 26 LYS 27 27 GLU 28 28 LYS 29 29 ARG 30 30 VAL 31 31 PRO 32 32 SER 33 33 ASN 34 34 ALA 35 35 SER 36 36 TRP 37 37 GLU 38 38 GLN 39 39 ALA 40 40 MET 41 41 LYS 42 42 MET 43 43 ILE 44 44 ILE 45 45 ASN 46 46 ASP 47 47 PRO 48 48 ARG 49 49 TYR 50 50 SER 51 51 ALA 52 52 LEU 53 53 ALA 54 54 LYS 55 55 LEU 56 56 SER 57 57 GLU 58 58 LYS 59 59 LYS 60 60 GLN 61 61 ALA 62 62 PHE 63 63 ASN 64 64 ALA 65 65 TYR 66 66 LYS 67 67 VAL 68 68 GLN 69 69 THR 70 70 GLU 71 71 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-18 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 17489 FF_Domain_L24A 98.59 70 98.57 98.57 7.97e-40 BMRB 18010 FF11-60 69.01 50 100.00 100.00 1.04e-24 BMRB 19591 FF_domain_L24A_mutant 98.59 71 98.57 98.57 6.72e-40 PDB 1UZC "The Structure Of An Ff Domain From Human HypaFBP11" 98.59 71 100.00 100.00 8.80e-41 PDB 2KZG "A Transient And Low Populated Protein Folding Intermediate At Atomic Resolution" 98.59 71 100.00 100.00 8.80e-41 PDB 2L9V "Nmr Structure Of The Ff Domain L24a Mutant's Folding Transition State" 69.01 49 97.96 97.96 4.15e-24 PDB 2LKS Ff11-60 69.01 50 100.00 100.00 1.04e-24 DBJ BAB15016 "unnamed protein product [Homo sapiens]" 100.00 323 100.00 100.00 5.67e-40 DBJ BAG60744 "unnamed protein product [Homo sapiens]" 100.00 816 100.00 100.00 2.97e-38 GB AAC27501 "huntingtin-interacting protein HYPA/FBP11 [Homo sapiens]" 97.18 423 98.55 98.55 4.81e-38 GB AAC27506 "huntingtin-interacting protein HYPA/FBP11 [Homo sapiens]" 97.18 452 98.55 98.55 6.90e-38 GB AAD39463 "formin binding protein 11 [Mus musculus]" 100.00 953 100.00 100.00 5.55e-38 GB AAH11788 "PRPF40A protein, partial [Homo sapiens]" 100.00 411 98.59 100.00 4.80e-39 GB AAH29414 "PRPF40A protein, partial [Homo sapiens]" 100.00 414 97.18 98.59 6.57e-38 REF NP_001099950 "pre-mRNA-processing factor 40 homolog A [Rattus norvegicus]" 100.00 953 100.00 100.00 5.60e-38 REF NP_001231502 "pre-mRNA-processing factor 40 homolog A [Sus scrofa]" 100.00 957 98.59 100.00 1.66e-37 REF NP_060362 "pre-mRNA-processing factor 40 homolog A [Homo sapiens]" 100.00 930 100.00 100.00 4.49e-38 REF NP_061255 "pre-mRNA-processing factor 40 homolog A [Mus musculus]" 100.00 953 100.00 100.00 5.55e-38 REF XP_001365479 "PREDICTED: pre-mRNA-processing factor 40 homolog A isoform X1 [Monodelphis domestica]" 100.00 1038 98.59 100.00 1.64e-37 SP O75400 "RecName: Full=Pre-mRNA-processing factor 40 homolog A; AltName: Full=Fas ligand-associated factor 1; AltName: Full=Formin-bindi" 100.00 957 100.00 100.00 5.43e-38 SP Q9R1C7 "RecName: Full=Pre-mRNA-processing factor 40 homolog A; AltName: Full=Formin-binding protein 11; Short=FBP-11; AltName: Full=For" 100.00 953 100.00 100.00 5.55e-38 TPG DAA32724 "TPA: formin binding protein 3-like [Bos taurus]" 100.00 929 100.00 100.00 4.57e-38 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $A39G_FF Human 9606 Eukaryota Metazoa Homo sapiens 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 $A39G_FF 'recombinant technology' . Escherichia coli . pRSET 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 $A39G_FF 2 mM '[U-100% 15N]' 'sodium acetate' 50 mM 'natural abundance' NaCl 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task Visualization stop_ _Details . save_ save_CATIA _Saveframe_category software _Name CATIA _Version . loop_ _Vendor _Address _Electronic_address 'Bloch McConnell' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 500 _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_2D_1H-15N_HMQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HMQC' _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 274 . K pH 5.7 . pH pressure 1 . atm stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details ; Ground State Values of obtained from fits of all CEST profiles recorded on the A39G FF domain, 1C, 11.7T to a global two-site exchange processes. Values of (kex,pE) were fixed to (51.6 s-1,1.65%) and profiles for all of the residues fit simultaneously. The 37 residues that showed clear evidence for a second state are as follows (well resolved dips for both ground and excited states in profiles) 10 13 15 18 22 25 26 27 28 29 33 37 38 39 41 42 43 44 45 48 50 51 52 53 54 55 56 59 60 61 63 64 65 66 67 68 69 ; loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name 'A39G FF domain' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 GLN N 1.19 0.01 2 5 ALA N 1.43 0.01 3 6 LYS N 1.49 0.01 4 7 LYS N 1.56 0.01 5 8 THR N 1.54 0.01 6 9 TYR N 1.53 0.01 7 10 THR N 1.45 0.01 8 11 TRP N 1.41 0.01 9 12 ASN N 1.37 0.01 10 13 THR N 1.23 0.01 11 14 LYS N 1.45 0.01 12 15 GLU N 1.39 0.01 13 16 GLU N 1.44 0.01 14 17 ALA N 1.47 0.01 15 18 LYS N 1.40 0.01 16 19 GLN N 1.41 0.01 17 20 ALA N 1.48 0.01 18 21 PHE N 1.52 0.01 19 22 LYS N 1.42 0.01 20 23 GLU N 1.44 0.01 21 24 LEU N 1.47 0.01 22 25 LEU N 1.46 0.01 23 26 LYS N 1.42 0.01 24 27 GLU N 1.43 0.01 25 28 LYS N 1.44 0.01 26 29 ARG N 1.41 0.01 27 30 VAL N 1.42 0.01 28 32 SER N 1.38 0.01 29 33 ASN N 1.48 0.01 30 34 ALA N 1.39 0.01 31 35 SER N 1.46 0.01 32 36 TRP N 1.43 0.01 33 37 GLU N 1.38 0.01 34 38 GLN N 1.41 0.01 35 39 ALA N 1.43 0.01 36 40 MET N 1.42 0.01 37 41 LYS N 1.36 0.01 38 42 MET N 1.41 0.01 39 43 ILE N 1.41 0.01 40 44 ILE N 1.38 0.01 41 45 ASN N 1.36 0.01 42 46 ASP N 1.17 0.01 43 48 ARG N 1.46 0.01 44 50 SER N 1.44 0.01 45 51 ALA N 1.48 0.01 46 52 LEU N 1.41 0.01 47 53 ALA N 1.33 0.01 48 54 LYS N 1.32 0.01 49 55 LEU N 1.45 0.01 50 56 SER N 1.41 0.01 51 57 GLU N 1.39 0.01 52 58 LYS N 1.47 0.01 53 59 LYS N 1.43 0.01 54 60 GLN N 1.38 0.01 55 61 ALA N 1.44 0.01 56 62 PHE N 1.47 0.01 57 63 ASN N 1.43 0.01 58 64 ALA N 1.41 0.01 59 65 TYR N 1.43 0.01 60 66 LYS N 1.45 0.01 61 67 VAL N 1.39 0.01 62 68 GLN N 1.46 0.01 63 69 THR N 1.56 0.01 64 70 GLU N 1.54 0.01 65 71 LYS N 1.50 0.01 stop_ save_ save_heteronuclear_T2_list_Ground _Saveframe_category T2_relaxation _Details ; Ground State Values of obtained from fits of all CEST profiles recorded on the A39G FF domain, 1C, 11.7T to a global two-site exchange processes. Values of (kex,pE) were fixed to (51.6 s-1,1.65%) and profiles for all of the residues fit simultaneously. The 37 residues that showed clear evidence for a second state are as follows (well resolved dips for both ground and excited states in profiles) 10 13 15 18 22 25 26 27 28 29 33 37 38 39 41 42 43 44 45 48 50 51 52 53 54 55 56 59 60 61 63 64 65 66 67 68 69 ; loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name 'A39G FF domain' _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 3 GLN N 1.81 0.09 . . 2 5 ALA N 2.74 0.08 . . 3 6 LYS N 3.57 0.07 . . 4 7 LYS N 5.07 0.06 . . 5 8 THR N 8.33 0.07 . . 6 9 TYR N 7.58 0.11 . . 7 10 THR N 10.32 0.11 . . 8 11 TRP N 16.17 0.33 . . 9 12 ASN N 13.96 0.14 . . 10 13 THR N 13.96 0.08 . . 11 14 LYS N 11.67 0.15 . . 12 15 GLU N 11.95 0.07 . . 13 16 GLU N 11.16 0.09 . . 14 17 ALA N 12.92 0.11 . . 15 18 LYS N 12.31 0.09 . . 16 19 GLN N 12.62 0.08 . . 17 20 ALA N 12.79 0.40 . . 18 21 PHE N 11.45 0.12 . . 19 22 LYS N 12.42 0.08 . . 20 23 GLU N 12.77 0.25 . . 21 24 LEU N 12.27 0.17 . . 22 25 LEU N 12.83 0.11 . . 23 26 LYS N 12.54 0.08 . . 24 27 GLU N 12.72 0.09 . . 25 28 LYS N 11.91 0.09 . . 26 29 ARG N 12.24 0.09 . . 27 30 VAL N 12.66 0.08 . . 28 32 SER N 11.04 0.10 . . 29 33 ASN N 11.85 0.07 . . 30 34 ALA N 12.24 0.07 . . 31 35 SER N 11.26 0.07 . . 32 36 TRP N 12.74 0.18 . . 33 37 GLU N 12.85 0.09 . . 34 38 GLN N 13.01 0.09 . . 35 39 ALA N 12.71 0.10 . . 36 40 MET N 14.08 0.09 . . 37 41 LYS N 13.95 0.09 . . 38 42 MET N 12.69 0.11 . . 39 43 ILE N 12.71 0.12 . . 40 44 ILE N 13.57 0.12 . . 41 45 ASN N 13.16 0.07 . . 42 46 ASP N 10.92 0.07 . . 43 48 ARG N 12.06 0.10 . . 44 50 SER N 12.18 0.08 . . 45 51 ALA N 13.06 0.09 . . 46 52 LEU N 14.19 0.21 . . 47 53 ALA N 10.83 0.07 . . 48 54 LYS N 10.51 0.06 . . 49 55 LEU N 11.84 0.10 . . 50 56 SER N 12.13 0.09 . . 51 57 GLU N 12.68 0.11 . . 52 58 LYS N 12.30 0.14 . . 53 59 LYS N 12.77 0.12 . . 54 60 GLN N 12.64 0.06 . . 55 61 ALA N 12.91 0.08 . . 56 62 PHE N 12.39 0.11 . . 57 63 ASN N 12.33 0.07 . . 58 64 ALA N 12.49 0.08 . . 59 65 TYR N 11.88 0.09 . . 60 66 LYS N 12.24 0.09 . . 61 67 VAL N 12.16 0.07 . . 62 68 GLN N 10.53 0.05 . . 63 69 THR N 7.70 0.04 . . 64 70 GLU N 6.73 0.03 . . 65 71 LYS N 4.34 0.09 . . stop_ save_ save_heteronuclear_T2_list_Excited _Saveframe_category T2_relaxation _Details ; Excited State Values of obtained from fits of all CEST profiles recorded on the A39G FF domain, 1C, 11.7T to a global two-site exchange processes. Values of (kex,pE) were fixed to (51.6 s-1,1.65%) and profiles for all of the residues fit simultaneously. The 37 residues that showed clear evidence for a second state are as follows (well resolved dips for both ground and excited states in profiles) 10 13 15 18 22 25 26 27 28 29 33 37 38 39 41 42 43 44 45 48 50 51 52 53 54 55 56 59 60 61 63 64 65 66 67 68 69 ; loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name 'A39G FF domain' _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 3 GLN N 0.9 5.2 . . 2 5 ALA N 0.3 4.3 . . 3 6 LYS N 0.0 3.3 . . 4 7 LYS N 0.5 3.7 . . 5 8 THR N 7.9 2.9 . . 6 9 TYR N 19.1 7.1 . . 7 10 THR N 27.2 5.2 . . 8 11 TRP N 42.5 18.4 . . 9 12 ASN N 1.0 7.0 . . 10 13 THR N 120.2 6.3 . . 11 14 LYS N 14.6 8.8 . . 12 15 GLU N 35.7 3.4 . . 13 16 GLU N 26.0 4.8 . . 14 17 ALA N 13.1 3.9 . . 15 18 LYS N 39.3 4.3 . . 16 19 GLN N 39.1 4.6 . . 17 20 ALA N 66.5 33.9 . . 18 21 PHE N 33.4 7.8 . . 19 22 LYS N 75.1 5.4 . . 20 23 GLU N 33.9 18.1 . . 21 24 LEU N 28.6 10.9 . . 22 25 LEU N 62.7 6.4 . . 23 26 LYS N 92.9 5.9 . . 24 27 GLU N 64.8 5.9 . . 25 28 LYS N 204.9 11.4 . . 26 29 ARG N 163.1 9.3 . . 27 30 VAL N 88.2 6.8 . . 28 32 SER N 28.4 6.2 . . 29 33 ASN N 85.8 4.8 . . 30 34 ALA N 17.8 2.8 . . 31 35 SER N 28.4 3.9 . . 32 36 TRP N 7.1 8.4 . . 33 37 GLU N 100.7 6.3 . . 34 38 GLN N 18.9 4.5 . . 35 39 ALA N 30.1 4.5 . . 36 40 MET N 14.6 4.7 . . 37 41 LYS N 103.4 6.5 . . 38 42 MET N 165.0 11.1 . . 39 43 ILE N 217.1 14.6 . . 40 44 ILE N 197.0 13.6 . . 41 45 ASN N 161.9 7.4 . . 42 46 ASP N 28.2 4.7 . . 43 48 ARG N 29.0 4.2 . . 44 50 SER N 70.1 4.7 . . 45 51 ALA N 59.5 6.4 . . 46 52 LEU N 21.9 8.6 . . 47 53 ALA N 47.6 4.4 . . 48 54 LYS N 69.5 3.8 . . 49 55 LEU N 35.0 4.4 . . 50 56 SER N 88.1 6.3 . . 51 57 GLU N 38.2 7.2 . . 52 58 LYS N 40.3 8.8 . . 53 59 LYS N 38.5 5.9 . . 54 60 GLN N 33.9 3.2 . . 55 61 ALA N 18.8 3.4 . . 56 62 PHE N 13.7 4.5 . . 57 63 ASN N 39.9 4.0 . . 58 64 ALA N 20.7 3.4 . . 59 65 TYR N 21.7 4.3 . . 60 66 LYS N 49.5 5.2 . . 61 67 VAL N 62.0 3.8 . . 62 68 GLN N 44.0 2.9 . . 63 69 THR N 12.5 2.0 . . 64 70 GLU N 3.1 1.6 . . 65 71 LYS N 1.0 5.0 . . stop_ save_