Structure of PDB 6qv1 Chain A Binding Site BS01

Receptor Information
>6qv1 Chain A (length=569) Species: 243274 (Thermotoga maritima MSB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTLARYLKPYWIFAVLAPLFMVVEVICDLSQPTLLARIVAEGIARGDFSL
VLKTGILMLIVALIGAVGGIGCTVFASYASQNFGADLRRDLFRKVLSFSI
SNVNRFHTSSLITRLTNDVTQLQNLVMMLLRIVVRAPLLFVGGIVMAVSI
NVKLSSVLIFLIPPIVLLFVWLTKKGNPLFRKIQESTDEVNRVVRENLLG
VRVVRAFRREEYENENFRKANESLRRSIISAFSLIVFALPLFIFIVNMGM
IAVLWFGGVLVRNNQMEIGSIMAYTNYLMQIMFSLMMIGNILNFIVRASA
SAKRVLEVLNEKPAIEEADNALALPNVEGSVSFENVEFRYFENTDPVLSG
VNFSVKPGSLVAVLGETGSGKSTLMNLIPRLIDPERGRVEVDELDVRTVK
LKDLRGHISAVPQETVLFSGTIKENLKWGREDATDDEIVEAAKIAQIHDF
IISLPEGYDSRVERGGRNFSGGQKQRLSIARALVKKPKVLILDDCTSSVD
PITEKRILDGLKRYTKGCTTFIITQKIPTALLADKILVLHEGKVAGFGTH
KELLEHCKPYREIYESQFG
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 chain6qv1 Chain A Residue 600 [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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PDB6qv1 The extracellular gate shapes the energy profile of an ABC exporter.
Resolution3.48 Å
Binding residue
(original residue number in PDB)		Y341 V348 T368 G369 S370 G371 K372 S373 T374 Q414
Binding residue
(residue number reindexed from 1)		Y340 V347 T367 G368 S369 G370 K371 S372 T373 Q413
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0042626 ATPase-coupled transmembrane transporter activity
GO:0046872 metal ion binding
GO:0140359 ABC-type transporter activity
Biological Process
GO:0055085 transmembrane transport
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6qv1, PDBe:6qv1, PDBj:6qv1
PDBsum6qv1
PubMed31113958
UniProtQ9WYC3

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