Structure of PDB 7a69 Chain A Binding Site BS01

Receptor Information
>7a69 Chain A (length=1164) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTVSVFSMFRYSNWLDKLYMVVGTLAAIIHGAGLPLMMLVFGEMTDIFAN
AGNLFMNLEEDMTRYAYYYSGIGAGVLVAAYIQVSFWCLAAGRQIHKIRK
QFFHAIMRQEIGWFDVHDVGELNTRLTDDVSKINEGIGDKIGMFFQSMAT
FFTGFIVGFTRGWKLTLVILAISPVLGLSAAVWAKILSSFTDKELLAYAK
AGAVAEEVLAAIRTVIAFGGQKKELERYNKNLEEAKRIGIKKAITANISI
GAAFLLIYASYALAFWYGTTLVLSGEYSIGQVLTVFFSVLIGAFSVGQAS
PSIEAFANARGAAYEIFKIIDNKPSIDSYSKSGHKPDNIKGNLEFRNVHF
SYPSRKEVKILKGLNLKVQSGQTVALVGNSGCGKSTTVQLMQRLYDPTEG
MVSVDGQDIRTINVRFLREIIGVVSQEPVLFATTIAENIRYGRENVTMDE
IEKAVKEANAYDFIMKLPHKFDTLVGERGAQLSGGQKQRIAIARALVRNP
KILLLDEATSALDTESEAVVQVALDKARKGRTTIVIAHRLSTVRNADVIA
GFDDGVIVEKGNHDELMKEKGIYFKLVTMQTPVSFWRIMKLNLTEWPYFV
VGVFCAIINGGLQPAFAIIFSKIIGVFTRIDDPETKRQNSNLFSLLFLAL
GIISFITFFLQGFTFGKAGEILTKRLRYMVFRSMLRQDVSWFDDPKNTTG
ALTTRLANDAAQVKGAIGSRLAVITQNIANLGTGIIISFIYGWQLTLLLL
AIVPIIAIAGVVEMKMLSGQALKDKKELEGAGKIATEAIENFRTVVSLTQ
EQKFEHMYAQSLQVPYRNSLRKAHIFGITFSFTQAMMYFSYAGCFRFGAY
LVAHKLMSFEDVLLVFSAVVFGAMAVGQVSSFAPDYAKAKISAAHIIMII
EKTPLIDSYSTEGLMPNTLEGNVTFGEVVFNYPTRPDIPVLQGLSLEVKK
GQTLALVGSSGCGKSTVVQLLERFYDPLAGKVLLDGKEIKRLNVQWLRAH
LGIVSQEPILFDCSIAENIAYGDNSRVVSQEEIVRAAKEANIHAFIESLP
NKYSTKVGDKGTQLSGGQKQRIAIARALVRQPHILLLDEATSALDTESEK
VVQEALDKAREGRTCIVIAHRLSTIQNADLIVVFQNGRVKEHGTHQQLLA
QKGIYFSMVSVQAG
Ligand information
Ligand IDR1Q
InChIInChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1
InChIKeyOGWKCGZFUXNPDA-CFWMRBGOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[C@]1(O)C[C@@H]2C[N@](CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1
OpenEye OEToolkits 2.0.7CC[C@@]1(C[C@H]2C[C@@](c3c(c4ccccc4[nH]3)CCN(C2)C1)(c5cc6c(cc5OC)N([C@@H]7[C@]68CCN9[C@H]8[C@@](C=CC9)([C@H]([C@@]7(C(=O)OC)O)OC(=O)C)CC)C=O)C(=O)OC)O
CACTVS 3.385CC[C]1(O)C[CH]2C[N](CCc3c([nH]c4ccccc34)[C](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[CH]7[C](O)([CH](OC(C)=O)[C]8(CC)C=CCN9CC[C]67[CH]89)C(=O)OC)C1
OpenEye OEToolkits 2.0.7CCC1(CC2CC(c3c(c4ccccc4[nH]3)CCN(C2)C1)(c5cc6c(cc5OC)N(C7C68CCN9C8C(C=CC9)(C(C7(C(=O)OC)O)OC(=O)C)CC)C=O)C(=O)OC)O
FormulaC46 H56 N4 O10
Namevincristine
ChEMBLCHEMBL499458
DrugBankDB00541
ZINCZINC000085537024
PDB chain7a69 Chain A Residue 1400 [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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PDB7a69 Cryo-EM structures reveal distinct mechanisms of inhibition of the human multidrug transporter ABCB1.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		M68 M69 L339 F343 Q347 E875 Q946 M949 F983 M986 Q990
Binding residue
(residue number reindexed from 1)		M37 M38 L290 F294 Q298 E763 Q834 M837 F871 M874 Q878
Annotation score1
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

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7a69, PDBe:7a69, PDBj:7a69
PDBsum7a69
PubMed33020312
UniProtP08183|MDR1_HUMAN ATP-dependent translocase ABCB1 (Gene Name=ABCB1)

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