Structure of PDB 6c0v Chain A Binding Site BS02

Receptor Information
>6c0v Chain A (length=1154) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVFSMFRYSNWLDKLYMVVGTLAAIIHGAGLPLMMLVFGEMTDIFAMNLE
EDMTRYAYYYSGIGAGVLVAAYIQVSFWCLAAGRQIHKIRKQFFHAIMRQ
EIGWFDVHDVGELNTRLTDDVSKINEGIGDKIGMFFQSMATFFTGFIVGF
TRGWKLTLVILAISPVLGLSAAVWAKILSSFTDKELLAYAKAGAVAEEVL
AAIRTVIAFGGQKKELERYNKNLEEAKRIGIKKAITANISIGAAFLLIYA
SYALAFWYGTTLVLSGEYSIGQVLTVFFSVLIGAFSVGQASPSIEAFANA
RGAAYEIFKIIDNKPSIDSYSKSGHKPDNIKGNLEFRNVHFSYPSRKEVK
ILKGLNLKVQSGQTVALVGNSGCGKSTTVQLMQRLYDPTEGMVSVDGQDI
RTINVRFLREIIGVVSQEPVLFATTIAENIRYGRENVTMDEIEKAVKEAN
AYDFIMKLPHKFDTLVGERGAQLSGGQKQRIAIARALVRNPKILLLDQAT
SALDTESEAVVQVALDKARKGRTTIVIAHRLSTVRNADVIAGFDDGVIVE
KGNHDELMKEKGIYFKLVTMQTVSFWRIMKLNLTEWPYFVVGVFCAIING
GLQPAFAIIFSKIIGVFTRIDDPETKRQNSNLFSLLFLALGIISFITFFL
QGFTFGKAGEILTKRLRYMVFRSMLRQDVSWFDDPKNTTGALTTRLANDA
AQVKGAIGSRLAVITQNIANLGTGIIISFIYGWQLTLLLLAIVPIIAIAG
VVEMKMLSGQALKDKKELEGSGKIATEAIENFRTVVSLTQEQKFEHMYAQ
SLQVPYRNSLRKAHIFGITFSFTQAMMYFSYAGCFRFGAYLVAHKLMSFE
DVLLVFSAVVFGAMAVGQVSSFAPDYAKAKISAAHIIMIIEKTPLIDSYS
TEGLMPNTLEGNVTFGEVVFNYPTRPDIPVLQGLSLEVKKGQTLALVGSS
GCGKSTVVQLLERFYDPLAGKVLLDGKEIKRLNVQWLRAHLGIVSQEPIL
FDCSIAENIAYGDNSRVVSQEEIVRAAKEANIHAFIESLPNKYSTKVGDK
GTQLSGGQKQRIAIARALVRQPHILLLDQATSALDTESEKVVQEALDKAR
EGRTCIVIAHRLSTIQNADLIVVFQNGRVKEHGTHQQLLAQKGIYFSMVS
VQAG
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 chain6c0v Chain A Residue 1302 [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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PDB6c0v Molecular structure of human P-glycoprotein in the ATP-bound, outward-facing conformation.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		Q530 S532 Q535 Y1044 T1046 R1047 S1072 G1073 K1076 S1077 T1078 Q1118
Binding residue
(residue number reindexed from 1)		Q472 S474 Q477 Y922 T924 R925 S950 G951 K954 S955 T956 Q996
Annotation score5
Enzymatic activity
Enzyme Commision number 7.6.2.1: P-type phospholipid transporter.
7.6.2.2: ABC-type xenobiotic transporter.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008559 ABC-type xenobiotic transporter activity
GO:0015562 efflux transmembrane transporter activity
GO:0016887 ATP hydrolysis activity
GO:0022857 transmembrane transporter activity
GO:0031625 ubiquitin protein ligase binding
GO:0042626 ATPase-coupled transmembrane transporter activity
GO:0042910 xenobiotic transmembrane transporter activity
GO:0046943 carboxylic acid transmembrane transporter activity
GO:0090554 phosphatidylcholine floppase activity
GO:0090555 phosphatidylethanolamine flippase activity
GO:0099038 ceramide floppase activity
GO:0140326 ATPase-coupled intramembrane lipid transporter activity
GO:0140328 floppase activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0000086 G2/M transition of mitotic cell cycle
GO:0006805 xenobiotic metabolic process
GO:0006869 lipid transport
GO:0009410 response to xenobiotic stimulus
GO:0045332 phospholipid translocation
GO:0046865 terpenoid transport
GO:0055085 transmembrane transport
GO:0070633 transepithelial transport
GO:0072089 stem cell proliferation
GO:0099040 ceramide translocation
GO:0140115 export across plasma membrane
GO:0150104 transport across blood-brain barrier
GO:1905039 carboxylic acid transmembrane transport
GO:1990961 xenobiotic detoxification by transmembrane export across the plasma membrane
GO:1990962 xenobiotic transport across blood-brain barrier
GO:2001225 regulation of chloride transport
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0009986 cell surface
GO:0016020 membrane
GO:0016324 apical plasma membrane
GO:0070062 extracellular exosome
GO:0098591 external side of apical plasma membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6c0v, PDBe:6c0v, PDBj:6c0v
PDBsum6c0v
PubMed29371429
UniProtP08183|MDR1_HUMAN ATP-dependent translocase ABCB1 (Gene Name=ABCB1)

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