Structure of PDB 7zkb Chain A Binding Site BS01

Receptor Information
>7zkb Chain A (length=1157) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVSVLTMFRYAGWLDRLYMLVGTLAAIIHGVALPLMMLIFGDMTDSFASV
GQVSKQSTQMSEADKRAMFAKLEEEMTTYAYYYTGIGAGVLIVAYIQVSF
WALAAGRQIHKIRQKFFHAIMNQEIGWFDVHDVGELNTRLTDDVSKINEG
IGDKIGMFFQAMATFFGGFIIGFTRGWKLTLVILAISPVLGLSAGIWAKI
LSSFTDKELHAYAKAGAVAEEVLAAIRTVIAFGGQKKELERYNNNLEEAK
RLGIKKAITANISMGAAFLLIYASYALAFWYGTSLVISKEYSIGQVLTVF
FSVLIGAFSVGQASPNIEAFANARGAAYEVFKIIDNKPSIDSFSKSGHKP
DNIQGNLEFKNIHFSYPSRKEVQILKGLNLKVKSGQTVALVGNSGGGKST
TVQLMQRLYDPLDGMVSIDGQDIRTINVRYLREIIGVVSQEPVLFATTIA
ENIRYGREDVTMDEIEKAVKEANAYDFIMKLPHQFDTLVGERGAQLSGGQ
KQRIAIARALVRNPKILLLDEATSALDTESEAVVQAALDKAREGRTTIVI
AHRLSTVRNADVIAGFDGGVIVEQGNHDELMREKGPPASFWRILKLNSTE
WPYFVVGIFAAIINGGLQPAFSVIFSKVVGVFTNGGPPETQRQNSNLFSL
LFLILGIISFITFFLQGFTFGKAGEILTKRLRYMVFKSMLRQDVSWFDDP
KNTTGALTTRLANDAAQVKGATGSRLAVIFQNIANLGTGIIISLIYGWQL
TLLLLAIVPIIAIAGVVEMKMLSGQALKDKKELEGSGKIATEAIENFRTV
VSLTREQKFETMYAQSLQIPYRNAMKKAHVFGITFSFTQAMMYFSYAAAF
RFGAYLVTQQLMTFENVLLVFSAICFGAMAVGQVSSFAPDYAKATVSASH
IIRIIEKTPEIDSYSTQGLKPNMLEGNVQFSGVVFNYPTRPSIPVLQGLS
LEVKKGQTLALVGSSGGGKSTVVQLLERFYDPMAGSVFLDGKEIKQLNVQ
WLRAQLGIVSQEPILFDRSIAENIAYGDNSRVVSYEEIVRAAKEANIHQF
IDSLPDKYNTRVGDKGTQLSGGQKQRIAIARALVRQPHILLLDEATSALD
TESEKVVQEALDKAREGRTVIVIAHRLSTIQNADLIVVIQNGKVKEHGTH
QQLLAQK
Ligand information
Ligand IDJIZ
InChIInChI=1S/C18H18N6O3S4/c1-7-16-22-10(4-29-16)13(25)19-8(2)17-23-12(5-30-17)15(27)21-9(3-28)18-24-11(6-31-18)14(26)20-7/h4-9,28H,3H2,1-2H3,(H,19,25)(H,20,26)(H,21,27)/t7-,8-,9-/m0/s1
InChIKeyZWMLZIGVMMBHAX-CIUDSAMLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH]1NC(=O)c2csc(n2)[CH](C)NC(=O)c3csc(n3)[CH](CS)NC(=O)c4csc1n4
OpenEye OEToolkits 2.0.7C[C@H]1c2nc(cs2)C(=O)N[C@H](c3nc(cs3)C(=O)N[C@H](c4nc(cs4)C(=O)N1)CS)C
OpenEye OEToolkits 2.0.7CC1c2nc(cs2)C(=O)NC(c3nc(cs3)C(=O)NC(c4nc(cs4)C(=O)N1)CS)C
CACTVS 3.385C[C@@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)c3csc(n3)[C@H](CS)NC(=O)c4csc1n4
FormulaC18 H18 N6 O3 S4
Name(4~{S},11~{S},18~{S})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
ChEMBL
DrugBank
ZINC
PDB chain7zkb Chain A Residue 1401 [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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PDB7zkb ABCB1 V978C mutant (mABCB1) in the inward facing state
Resolution4.7 Å
Binding residue
(original residue number in PDB)		M945 C978 A981 M982
Binding residue
(residue number reindexed from 1)		M842 C875 A878 M879
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: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:0042626 ATPase-coupled transmembrane transporter activity
GO:0042910 xenobiotic 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:0001666 response to hypoxia
GO:0001890 placenta development
GO:0007565 female pregnancy
GO:0007595 lactation
GO:0007623 circadian rhythm
GO:0009410 response to xenobiotic stimulus
GO:0009914 hormone transport
GO:0010046 response to mycotoxin
GO:0014070 response to organic cyclic compound
GO:0031667 response to nutrient levels
GO:0032355 response to estradiol
GO:0032496 response to lipopolysaccharide
GO:0032570 response to progesterone
GO:0033189 response to vitamin A
GO:0033280 response to vitamin D
GO:0033762 response to glucagon
GO:0035633 maintenance of blood-brain barrier
GO:0036146 cellular response to mycotoxin
GO:0043215 daunorubicin transport
GO:0045332 phospholipid translocation
GO:0046686 response to cadmium ion
GO:0046865 terpenoid transport
GO:0050892 intestinal absorption
GO:0055085 transmembrane transport
GO:0060856 establishment of blood-brain barrier
GO:0071217 cellular response to external biotic stimulus
GO:0071222 cellular response to lipopolysaccharide
GO:0071236 cellular response to antibiotic
GO:0071312 cellular response to alkaloid
GO:0071356 cellular response to tumor necrosis factor
GO:0071392 cellular response to estradiol stimulus
GO:0071475 cellular hyperosmotic salinity response
GO:0071548 response to dexamethasone
GO:0071549 cellular response to dexamethasone stimulus
GO:0097068 response to thyroxine
GO:0097305 response to alcohol
GO:0097327 response to antineoplastic agent
GO:0099040 ceramide translocation
GO:0140115 export across plasma membrane
GO:1902065 response to L-glutamate
GO:1902396 protein localization to bicellular tight junction
GO:1903416 response to glycoside
GO:1904057 negative regulation of sensory perception of pain
GO:1904148 cellular response to nonylphenol
GO:1904446 positive regulation of establishment of Sertoli cell barrier
GO:1904478 regulation of intestinal absorption
GO:1905231 cellular response to borneol
GO:1905232 cellular response to L-glutamate
GO:1905233 response to codeine
GO:1905235 response to quercetin
GO:1905237 response to cyclosporin A
GO:1990961 xenobiotic detoxification by transmembrane export across the plasma membrane
GO:1990962 xenobiotic transport across blood-brain barrier
GO:1990963 establishment of blood-retinal barrier
GO:2001025 positive regulation of response to drug
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0016324 apical plasma membrane
GO:0031526 brush border membrane
GO:0045177 apical part of cell
GO:0046581 intercellular canaliculus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7zkb, PDBe:7zkb, PDBj:7zkb
PDBsum7zkb
PubMed38259172
UniProtP21447|MDR1A_MOUSE ATP-dependent translocase ABCB1 (Gene Name=Abcb1a)

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