BioLiP

Receptor Information

>8hnh Chain A (length=563) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

NGLKMFLAALSLSFIAKTLGAIIMKSSIIHIERRFEISSSLVGFIDGSFE
IGNLLVIVFVSYFGSKLHRPKLIGIGCFIMGIGGVLTALPHFFMGYYRYS
LSTCLIEIVGKGCLKESGSYMWIYVFMGNMLRGIGETPIVPLGLSYIDDF
AKEGHSSLYLGILNAIAMIGPIIGFTLGSLFSKMYVDIGYVDLSTIRITP
TDSRWVGAWWLNFLVSGLFSIISSIPFFFLPQTPTGFFQSFKSILTNPLY
VMFVLLTLLQVSSYIGAFTYVFKYVEQQYGQPSSKANILLGVITIPIFAS
GMFLGGYIIKKFKLNTVGIAKFSCFTAVMSLSFYLLYFFILCENKSVAGL
TMTYDGNNPVTSHRDVPLSYCNSDCNCDESQWEPVCGNNGITYISPCLAG
CKSSSGNKKPIVFYNCSCLEVTGLQNRNYSAHLGECPRDDACTRKFYFFV
AIQVLNLFFSALGGTSHVMLIVKIVQPELKSLALGFHSMVIRALGGILAP
IYFGALIDTTCIKWSTNNCGTRGSCRTYNSTSFSRVYLGLSSMLRVSSLV
LYIILIYAMKKKY

Ligand ID

30B

InChI

InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1

InChIKey

JTZZSQYMACOLNN-VDWJNHBNSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	Cc1c(ccc2c1nc(cc2OC3CC4C(C3)C(=O)N(CCCCC=CC5CC5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)c7nc(cs7)C(C)C)OC
CACTVS 3.352	COc1ccc2c(O[CH]3C[CH]4[CH](C3)C(=O)N(C)CCCCC=C[CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)C6CC6)cc(nc2c1C)c7scc(n7)C(C)C
OpenEye OEToolkits 1.7.0	Cc1c(ccc2c1nc(cc2O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(CCCC/C=C\[C@@H]5C[C@]5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)c7nc(cs7)C(C)C)OC
CACTVS 3.352	COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(C)CCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6CC6)cc(nc2c1C)c7scc(n7)C(C)C

Formula

C38 H47 N5 O7 S2

Name

(2R,3aR,10Z,11aS,12aR,14aR)-N-(cyclopropylsulfonyl)-2-({7-methoxy-8-methyl-2-[4-(1-methylethyl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide

PDB chain

8hnh Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8hnh Cryo-EM structures of human organic anion transporting polypeptide OATP1B1.
Resolution	3.73 Å
Binding residue (original residue number in PDB)	K41 T42 N213 Y352 F356 I383 V556 R580
Binding residue (residue number reindexed from 1)	K17 T18 N164 Y264 F268 I295 V468 R492
Annotation score	1

Enzyme Commision number

	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

PDB	RCSB:8hnh, PDBe:8hnh, PDBj:8hnh
PDBsum	8hnh
PubMed	37674011
UniProt	Q9Y6L6\|SO1B1_HUMAN Solute carrier organic anion transporter family member 1B1 (Gene Name=SLCO1B1)

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Structure of PDB 8hnh Chain A Binding Site BS01