Structure of PDB 7r8b Chain B Binding Site BS01

Receptor Information
>7r8b Chain B (length=564) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRLFSSESDNSLYFTYSGQPNTLEVRDLNYQVGIQNLSFKVRSGQMLAII
GSSGCGRASLLDVITGRGHGGKIKSGQIWINGQPSSPQLVRKCVAHVRQH
NQLLPNLTVRETLAFIAQMRLPRTFSQAQRDKRVEDVIAELRLRQCADTR
VGNMYVRGLSGGERRRVSIGVQLLWNPGILILDEPTSGLDSFTAHNLVKT
LSRLAKGNRLVLISLHQPRSDIFRLFDLVLLMTSGTPIYLGAAQHMVQYF
TAIGYPCPRYSNPADFYVDLTSIDRRSREQELATREKAQSLAALFLEKVM
PGAVQQFTTLIRRQISNDFRDLPTLLIHGAEACLMSMTIGFLYFGHGSIQ
LSFMDTAALLFMIGALIPFNVILDVISKCYSERAMLYYELEDGLYTTGPY
FFAKILGELPEHCAYIIIYGMPTYWLANLRPGLQPFLLHFLLVWLVVFCC
RIMALAAAALLPTFHMASFFSNALYNSFYLAGGFMINLSSLWTVPAWISK
VSFLRWCFEGLMKIQFSRRTGDKILSVMELDSYPLYAIYLIVIGLSGGFM
VLYYVSLRFIKQKP
Ligand information
Ligand IDCLR
InChIInChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyHVYWMOMLDIMFJA-DPAQBDIFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
CACTVS 3.341CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 10.04OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
OpenEye OEToolkits 1.5.0CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
CACTVS 3.341CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
FormulaC27 H46 O
NameCHOLESTEROL
ChEMBLCHEMBL112570
DrugBankDB04540
ZINCZINC000003875383
PDB chain7r8b Chain B Residue 801 [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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PDB7r8b Molecular basis of cholesterol efflux via ABCG subfamily transporters.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		E423 S469
Binding residue
(residue number reindexed from 1)		E331 S377
Annotation score5
Enzymatic activity
Enzyme Commision number 7.6.2.-
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:0046982 protein heterodimerization activity
GO:0046983 protein dimerization activity
GO:0120020 cholesterol transfer activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0006869 lipid transport
GO:0007584 response to nutrient
GO:0009410 response to xenobiotic stimulus
GO:0010949 negative regulation of intestinal phytosterol absorption
GO:0014850 response to muscle activity
GO:0015914 phospholipid transport
GO:0015918 sterol transport
GO:0030299 intestinal cholesterol absorption
GO:0031667 response to nutrient levels
GO:0033344 cholesterol efflux
GO:0042632 cholesterol homeostasis
GO:0045796 negative regulation of intestinal cholesterol absorption
GO:0055085 transmembrane transport
GO:0055092 sterol homeostasis
GO:0070328 triglyceride homeostasis
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0016324 apical plasma membrane
GO:0043190 ATP-binding cassette (ABC) transporter complex
GO:0043235 receptor complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7r8b, PDBe:7r8b, PDBj:7r8b
PDBsum7r8b
PubMed34404721
UniProtQ9H221|ABCG8_HUMAN ATP-binding cassette sub-family G member 8 (Gene Name=ABCG8)

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