Structure of PDB 6bs4 Chain A Binding Site BS01

Receptor Information
>6bs4 Chain A (length=330) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVGWPSRLSGVRLHLVTGKGGTGKSTIAAALALTLAAGGRKVLLVEVEGR
QGIAQLFDVPPLPYQELKIATAERGGQVNALAIDIEAAFLEYLDMFYNLG
IAGRAMRRIGAVEFATTIAPGLRDVLLTGKIKETVVRLDKNKLPVYDAIV
VDAPPTGRIARFLDVTKAVSDLAKGGPVHAQSEGVVKLLHSNQTAIHLVT
LLEALPVQETLEAIEELAQMELPIGSVIVNRNIPAHLEPQDLAKAAEGEV
DADSVRAGLLTAGVKLPDADFAGLLTETIQHATRITARAEIAQQLDALQV
PRLELPTVSDGVDLGSLYELSESLAQQGVR
Ligand information
Ligand IDAGS
InChIInChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChIKeyNLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC10 H16 N5 O12 P3 S
NamePHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBLCHEMBL131890
DrugBankDB02930
ZINCZINC000008295128
PDB chain6bs4 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6bs4 Characterization of Guided Entry of Tail-Anchored Proteins 3 Homologues in Mycobacterium tuberculosis.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G31 G33 K34 S35 T36 R60 N240 R241 T317 V318 V322
Binding residue
(residue number reindexed from 1)		G21 G23 K24 S25 T26 R50 N230 R231 T307 V308 V312
Annotation score4
Binding affinityMOAD: Kd=2.8uM
PDBbind-CN: -logKd/Ki=5.55,Kd=2.8uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
Cellular Component
GO:0005886 plasma membrane

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:6bs4, PDBe:6bs4, PDBj:6bs4
PDBsum6bs4
PubMed31036728
UniProtP9WKX5|Y3679_MYCTU Putative ATPase Rv3679 (Gene Name=Rv3679)

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