Structure of PDB 6qv0 Chain A Binding Site BS03

Receptor Information
>6qv0 Chain A (length=568) 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
KELLEHCKPYREIYESQF
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain6qv0 Chain B 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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PDB6qv0 The extracellular gate shapes the energy profile of an ABC exporter.
Resolution3.12 Å
Binding residue
(original residue number in PDB)		F451 N469 S471 G472 G473 Q474
Binding residue
(residue number reindexed from 1)		F450 N468 S470 G471 G472 Q473
Annotation score5
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6qv0, PDBe:6qv0, PDBj:6qv0
PDBsum6qv0
PubMed31113958
UniProtQ9WYC3

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