Structure of PDB 8hnc Chain A Binding Site BS01

Receptor Information
>8hnc Chain A (length=570) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NGLKMFLAALSLSFIAKTLGAIIMKSSIIHIERRFEISSSLVGFIDGSFE
IGNLLVIVFVSYFGSKLHRPKLIGIGCFIMGIGGVLTALPHFFMGYYRYS
KSTLSTCLISPEIVGKGCLKESGSYMWIYVFMGNMLRGIGETPIVPLGLS
YIDDFAKEGHSSLYLGILNAIAMIGPIIGFTLGSLFSKMYVDIGYVDLST
IRITPTDSRWVGAWWLNFLVSGLFSIISSIPFFFLPQTPNVTGFFQSFKS
ILTNPLYVMFVLLTLLQVSSYIGAFTYVFKYVEQQYGQPSSKANILLGVI
TIPIFASGMFLGGYIIKKFKLNTVGIAKFSCFTAVMSLSFYLLYFFILCE
NKSVAGLTMTYDGNNPVTSHRDVPLSYCNSDCNCDESQWEPVCGNNGITY
ISPCLAGCKSSSGNKKPIVFYNCSCLEVTGLQNRNYSAHLGECPRDDACT
RKFYFFVAIQVLNLFFSALGGTSHVMLIVKIVQPELKSLALGFHSMVIRA
LGGILAPIYFGALIDTTCIKWSTNNCGTRGSCRTYNSTSFSRVYLGLSSM
LRVSSLVLYIILIYAMKKKY
Ligand information
Ligand IDBLR
InChIInChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-
InChIKeyBPYKTIZUTYGOLE-IFADSCNNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)C=C)C)Cc3c(c(c([nH]3)C=C4C(=C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O
OpenEye OEToolkits 1.7.6Cc1c(c([nH]c1/C=C\2/C(=C(C(=O)N2)C=C)C)Cc3c(c(c([nH]3)/C=C\4/C(=C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O
CACTVS 3.385CC1=C(C=C)C(NC1=O)=Cc2[nH]c(Cc3[nH]c(C=C4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
CACTVS 3.385CC1=C(C=C)C(/NC1=O)=C/c2[nH]c(Cc3[nH]c(\C=C4/NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
FormulaC33 H36 N4 O6
Name3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;
Bilirubin IX alpha
ChEMBLCHEMBL501680
DrugBank
ZINCZINC000018007499
PDB chain8hnc Chain A Residue 701 [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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PDB8hnc Cryo-EM structures of human organic anion transporting polypeptide OATP1B1.
Resolution3.73 Å
Binding residue
(original residue number in PDB)		Y352 I353 F356 F386
Binding residue
(residue number reindexed from 1)		Y271 I272 F275 F305
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008514 organic anion transmembrane transporter activity
GO:0015125 bile acid transmembrane transporter activity
GO:0015132 prostaglandin transmembrane transporter activity
GO:0015347 sodium-independent organic anion transmembrane transporter activity
GO:0015349 thyroid hormone 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:0015711 organic anion transport
GO:0015721 bile acid and bile salt transport
GO:0015732 prostaglandin transport
GO:0042167 heme catabolic process
GO:0043252 sodium-independent organic anion transport
GO:0055085 transmembrane transport
GO:0070327 thyroid hormone 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:8hnc, PDBe:8hnc, PDBj:8hnc
PDBsum8hnc
PubMed37674011
UniProtQ9Y6L6|SO1B1_HUMAN Solute carrier organic anion transporter family member 1B1 (Gene Name=SLCO1B1)

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