Structure of PDB 8pg0 Chain A Binding Site BS02

Receptor Information
>8pg0 Chain A (length=511) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFKMFLAALSFSYIAKALGGIIMKISITQIERRFDISSSLAGLIDGSFEI
GNLLVIVFVSYFGLHRPKLIGIGCLLMGTGSILTSLPHFFMGYYRYHMWI
YVFMGNMLRGIGETPIVPLGISYIDDFALYLGSLNAIGMIGPVIGFALGS
LFAKMYVDIGYVDLSTIRITPKDSRWVGAWWLGFLVSGLFSIISSIPFFF
GFFQSLKSILTNPLYVIFLLLTLLQVSSFIGSFTYVFKYMEQQYGQSASH
ANFLLGIITIPTVATGMFLGGFIIKKFKLSLVGIAKFSFLTSMISFLFQL
LYFPLICESKSVAGLTLTYDGNNSVHVDVPLSYCNSECNCDESQWEPVCG
NNGITYLSPCLAGCKSSSGHTVFYNCSCVESAHLGECPRDNTCTRKFFIY
VAIQVINSLFSATGGTTFILLTVKIVQPELKALAMGFQSMVIRTLGGILA
PIYFGALIDKTCMKWSTQGACRIYNSVFFGRVYLGLSIALRFPALVLYIV
FIFAMKKKFQG
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 chain8pg0 Chain A Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8pg0 Structure of human drug transporters OATP1B1 and OATP1B3.
Resolution2.97 Å
Binding residue
(original residue number in PDB)		I396 F410 L413
Binding residue
(residue number reindexed from 1)		I273 F287 L290
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004867 serine-type endopeptidase inhibitor activity
GO:0008514 organic anion transmembrane transporter activity
GO:0015125 bile acid transmembrane transporter activity
GO:0015347 sodium-independent organic anion transmembrane transporter activity
GO:0022857 transmembrane transporter activity
Biological Process
GO:0006805 xenobiotic metabolic process
GO:0006811 monoatomic ion transport
GO:0006869 lipid transport
GO:0010466 negative regulation of peptidase activity
GO:0015711 organic anion transport
GO:0015721 bile acid and bile salt transport
GO:0042167 heme catabolic process
GO:0043252 sodium-independent organic anion transport
GO:0055085 transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0009925 basal plasma membrane
GO:0016020 membrane
GO:0016323 basolateral plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8pg0, PDBe:8pg0, PDBj:8pg0
PDBsum8pg0
PubMed37723174
UniProtQ9NPD5|SO1B3_HUMAN Solute carrier organic anion transporter family member 1B3 (Gene Name=SLCO1B3)

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