data_16453 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Intramolecular Dynamics of Low Molecular Weight Protein Tyrosine Phosphatase in Monomer-Dimer Equilibrium Studied by NMR: A Model for Changes in Dynamics upon Target Binding ; _BMRB_accession_number 16453 _BMRB_flat_file_name bmr16453.str _Entry_type original _Submission_date 2009-08-19 _Accession_date 2009-08-19 _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 Akerud Tomas . . 2 Thulin Eva . . 3 'Van Etten' Robert L. . 4 Akke Mikael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count binding_constants 1 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-03-08 original author . stop_ _Original_release_date 2010-03-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Intramolecular Dynamics of Low Molecular Weight Protein Tyrosine Phosphatase in Monomer-Dimer Equilibrium Studied by NMR: A Model for Changes in Dynamics upon Target Binding' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12215420 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Akerud Tomas . . 2 Thulin Eva . . 3 'Van Etten' Robert L. . 4 Akke Mikael . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of Molecular Biology' _Journal_volume 322 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 137 _Page_last 152 _Year 2002 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name LMW-PTP_Dimer _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label LMW-PTP1 $LMW-PTP LMW-PTP2 $LMW-PTP Phosphate1 $PO4 Phosphate2 $PO4 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_LMW-PTP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common LMW-PTP _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 157 _Mol_residue_sequence ; AEQVTKSVLFVCLGNICRSP IAEAVFRKLVTDQNISDNWV IDSGAVSDWNVGRSPDPRAV SCLRNHGINTAHKARQVTKE DFVTFDYILCMDESNLRDLN RKSNQVKNCRAKIELLGSYD PQKQLIIEDPYYGNDADFET VYQQCVRCCRAFLEKVR ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 GLU 3 GLN 4 VAL 5 THR 6 LYS 7 SER 8 VAL 9 LEU 10 PHE 11 VAL 12 CYS 13 LEU 14 GLY 15 ASN 16 ILE 17 CYS 18 ARG 19 SER 20 PRO 21 ILE 22 ALA 23 GLU 24 ALA 25 VAL 26 PHE 27 ARG 28 LYS 29 LEU 30 VAL 31 THR 32 ASP 33 GLN 34 ASN 35 ILE 36 SER 37 ASP 38 ASN 39 TRP 40 VAL 41 ILE 42 ASP 43 SER 44 GLY 45 ALA 46 VAL 47 SER 48 ASP 49 TRP 50 ASN 51 VAL 52 GLY 53 ARG 54 SER 55 PRO 56 ASP 57 PRO 58 ARG 59 ALA 60 VAL 61 SER 62 CYS 63 LEU 64 ARG 65 ASN 66 HIS 67 GLY 68 ILE 69 ASN 70 THR 71 ALA 72 HIS 73 LYS 74 ALA 75 ARG 76 GLN 77 VAL 78 THR 79 LYS 80 GLU 81 ASP 82 PHE 83 VAL 84 THR 85 PHE 86 ASP 87 TYR 88 ILE 89 LEU 90 CYS 91 MET 92 ASP 93 GLU 94 SER 95 ASN 96 LEU 97 ARG 98 ASP 99 LEU 100 ASN 101 ARG 102 LYS 103 SER 104 ASN 105 GLN 106 VAL 107 LYS 108 ASN 109 CYS 110 ARG 111 ALA 112 LYS 113 ILE 114 GLU 115 LEU 116 LEU 117 GLY 118 SER 119 TYR 120 ASP 121 PRO 122 GLN 123 LYS 124 GLN 125 LEU 126 ILE 127 ILE 128 GLU 129 ASP 130 PRO 131 TYR 132 TYR 133 GLY 134 ASN 135 ASP 136 ALA 137 ASP 138 PHE 139 GLU 140 THR 141 VAL 142 TYR 143 GLN 144 GLN 145 CYS 146 VAL 147 ARG 148 CYS 149 CYS 150 ARG 151 ALA 152 PHE 153 LEU 154 GLU 155 LYS 156 VAL 157 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-25 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 1BVH "Solution Structure Of A Low Molecular Weight Protein Tyrosine Phosphatase" 100.00 157 100.00 100.00 1.44e-111 PDB 1C0E "Active Site S19a Mutant Of Bovine Heart Phosphotyrosyl Phosphatase" 100.00 157 99.36 100.00 3.20e-111 PDB 1DG9 "Crystal Structure Of Bovine Low Molecular Weight Ptpase Complexed With Hepes" 100.00 157 100.00 100.00 1.44e-111 PDB 1PHR "The Crystal Structure Of A Low Molecular Phosphotyrosine Protein Phosphatase" 100.00 157 100.00 100.00 1.44e-111 PDB 1PNT "Crystal Structure Of Bovine Heart Phosphotyrosyl Phosphatase At 2.2 Angstroms Resolution" 100.00 157 100.00 100.00 1.44e-111 PDB 1Z12 "Crystal Structure Of Bovine Low Molecular Weight Ptpase Complexed With Vanadate" 100.00 157 100.00 100.00 1.44e-111 PDB 1Z13 "Crystal Structure Of Bovine Low Molecular Weight Ptpase Complexed With Molybdate" 100.00 157 100.00 100.00 1.44e-111 GB AAC37328 "acid phosphatase [Bos taurus]" 100.00 158 100.00 100.00 8.26e-112 REF NP_776403 "low molecular weight phosphotyrosine protein phosphatase [Bos taurus]" 100.00 158 100.00 100.00 8.26e-112 REF XP_004004007 "PREDICTED: low molecular weight phosphotyrosine protein phosphatase isoform X5 [Ovis aries]" 100.00 158 98.09 99.36 3.83e-110 REF XP_006062677 "PREDICTED: low molecular weight phosphotyrosine protein phosphatase isoform X2 [Bubalus bubalis]" 100.00 158 98.09 98.73 1.45e-110 REF XP_010818256 "PREDICTED: protein CC2D2B isoform X32 [Bos taurus]" 100.00 496 97.45 98.73 1.17e-105 REF XP_010824218 "PREDICTED: protein CC2D2B isoform X7 [Bos taurus]" 100.00 373 97.45 98.73 3.65e-107 SP P11064 "RecName: Full=Low molecular weight phosphotyrosine protein phosphatase; Short=LMW-PTP; Short=LMW-PTPase; AltName: Full=Low mole" 100.00 158 100.00 100.00 8.26e-112 TPG DAA33805 "TPA: acid phosphatase 1, soluble [Bos taurus]" 100.00 158 100.00 100.00 8.26e-112 stop_ save_ ############# # Ligands # ############# save_PO4 _Saveframe_category ligand _Mol_type non-polymer _Name_common "PO4 (PHOSPHATE ION)" _BMRB_code . _PDB_code PO4 _Molecular_mass 94.971 _Mol_charge -3 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Nov 10 14:48:54 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons P P P . 0 . ? O1 O1 O . 0 . ? O2 O2 O . -1 . ? O3 O3 O . -1 . ? O4 O4 O . -1 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB P O1 ? ? SING P O2 ? ? SING P O3 ? ? SING P O4 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $LMW-PTP cow 9913 Eukaryota Metazoa Bos taurus 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 $LMW-PTP 'recombinant technology' . Escherichia coli BL21(DE3) pET-11d 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 $LMW-PTP 0.026 mM '[U-100% 15N]' $PO4 200 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 3 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LMW-PTP 0.079 mM '[U-100% 15N]' $PO4 200 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 3 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LMW-PTP 0.17 mM '[U-100% 15N]' $PO4 200 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 3 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LMW-PTP 0.34 mM '[U-100% 15N]' $PO4 200 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 3 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LMW-PTP 0.66 mM '[U-100% 15N]' $PO4 200 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 3 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LMW-PTP 1.24 mM '[U-100% 15N]' $PO4 200 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 3 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . 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_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _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_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_4 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_5 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_6 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 . pH temperature 310 0.1 K stop_ save_