Structure of PDB 7r8d Chain A Binding Site BS02

Receptor Information
>7r8d Chain A (length=545) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RAAVNIEFRDLSYSVLLKGISGKFNSGELVAIMGPSGAGKSTLMNILAGY
RETGMKGAVLINGLPRDLRCFRKVSCYIMQDDMLLPHLTVQEAMMVSAHL
KLQEKDEGRREMVKEILTALGLLSCANTRTGSLSGGQRKRLAIALELVNN
PPVMFFDQPTSGLDSASCFQVVSLMKGLAQGGRSIICTIHQPSAKLFELF
DQLYVLSQGQCVYRGKVCNLVPYLRDLGLNCPTYHNPADFVMEVASGEYG
DQNSRLVRAVREGFSASCLTQFCILFKRTFLSIMRDSVLTHLRITSHIGI
GLLIGLLYLGIGNEAKKVLSNSGFLFFSMLFLMFAALMPTVLTFPLEMGV
FLREHLNYWYSLKAYYLAKTMADVPFQIMFPVAYCSIVYWMTSQPSDAVR
FVLFAALGTMTSLVAQSLGLLIGAASTSLQVATFVGPVTAIPVLLFSGFF
VSFDTIPTYLQWMSYISYVRYGFEGVILSIYGLDREDLHCDIDETCHFQK
SEAILRELDVENAKLYLDFIVLGIFFISLRLIAYFVLRYKIRAER
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 chain7r8d Chain A Residue 803 [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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PDB7r8d Molecular basis of cholesterol efflux via ABCG subfamily transporters.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		Y586 Y592
Binding residue
(residue number reindexed from 1)		Y465 Y471
Annotation score5
Enzymatic activity
Enzyme Commision number 7.6.2.-
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0005543 phospholipid binding
GO:0015485 cholesterol binding
GO:0016887 ATP hydrolysis activity
GO:0019534 toxin transmembrane transporter activity
GO:0034041 ABC-type sterol transporter activity
GO:0042803 protein homodimerization activity
GO:0043531 ADP binding
GO:0046982 protein heterodimerization activity
GO:0046983 protein dimerization activity
GO:0090554 phosphatidylcholine floppase activity
GO:0120020 cholesterol transfer activity
GO:0140328 floppase activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0006869 lipid transport
GO:0008203 cholesterol metabolic process
GO:0010745 negative regulation of macrophage derived foam cell differentiation
GO:0010875 positive regulation of cholesterol efflux
GO:0010887 negative regulation of cholesterol storage
GO:0010888 negative regulation of lipid storage
GO:0030301 cholesterol transport
GO:0032367 intracellular cholesterol transport
GO:0033344 cholesterol efflux
GO:0033700 phospholipid efflux
GO:0033993 response to lipid
GO:0034204 lipid translocation
GO:0034374 low-density lipoprotein particle remodeling
GO:0034375 high-density lipoprotein particle remodeling
GO:0034436 glycoprotein transport
GO:0042632 cholesterol homeostasis
GO:0042987 amyloid precursor protein catabolic process
GO:0043691 reverse cholesterol transport
GO:0045542 positive regulation of cholesterol biosynthetic process
GO:0050714 positive regulation of protein secretion
GO:0055085 transmembrane transport
GO:0055091 phospholipid homeostasis
GO:0071403 cellular response to high density lipoprotein particle stimulus
GO:0090181 regulation of cholesterol metabolic process
GO:1902004 positive regulation of amyloid-beta formation
Cellular Component
GO:0000139 Golgi membrane
GO:0005739 mitochondrion
GO:0005768 endosome
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005794 Golgi apparatus
GO:0005886 plasma membrane
GO:0009897 external side of plasma membrane
GO:0016020 membrane
GO:0055037 recycling endosome

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7r8d, PDBe:7r8d, PDBj:7r8d
PDBsum7r8d
PubMed34404721
UniProtP45844|ABCG1_HUMAN ATP-binding cassette sub-family G member 1 (Gene Name=ABCG1)

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