Structure of PDB 7zyi Chain A Binding Site BS02

Receptor Information
>7zyi Chain A (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKRPTDLALSVILVFMLFFIMLSLGCTMEFSKIKAHLWKPKGLAIALVAQ
YGIMPLTAFVLGKVFRLKNIEALAILVCGCSPGGNLSNVFSLAMKGDMNL
SIVMTTCSTFCALGMMPLLLYIYSRGIYDGDLKDKVPYKGIVISLVLVLI
PCTIGIVLKSKRPQYMRYVIKGGMIIILLCSVAVTVLSAINVGKSIMFAM
TPLLIATSSLMPFIGFLLGYVLSALFCLNGRCRRTVSMETGCQNVQLCST
ILNVAFPPEVIGPLFFFPLLYMIFQLGEGLLLIAIFWCYEKFK
Ligand information
Ligand IDCHO
InChIInChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
InChIKeyGHCZAUBVMUEKKP-GYPHWSFCSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[CH](CCC(=O)NCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
OpenEye OEToolkits 1.7.6C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
OpenEye OEToolkits 1.7.6CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
ACDLabs 12.01O=C(O)CNC(=O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C
CACTVS 3.370C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
FormulaC26 H43 N O5
NameGLYCOCHENODEOXYCHOLIC ACID
ChEMBLCHEMBL1552
DrugBankDB02123
ZINCZINC000003914812
PDB chain7zyi Chain A Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7zyi Structure of human NTCP reveals the basis of recognition and sodium-driven transport of bile salts into the liver.
Resolution2.88 Å
Binding residue
(original residue number in PDB)		L31 V202 T203 Q264 S267 M290
Binding residue
(residue number reindexed from 1)		L13 V184 T185 Q246 S249 M272
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0001618 virus receptor activity
GO:0005515 protein binding
GO:0008508 bile acid:sodium symporter activity
GO:0015125 bile acid transmembrane transporter activity
GO:0015293 symporter activity
Biological Process
GO:0006814 sodium ion transport
GO:0006869 lipid transport
GO:0014070 response to organic cyclic compound
GO:0015721 bile acid and bile salt transport
GO:0031667 response to nutrient levels
GO:0043627 response to estrogen
GO:0045471 response to ethanol
GO:0046718 symbiont entry into host cell
GO:0055085 transmembrane transport
GO:0071466 cellular response to xenobiotic stimulus
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0016323 basolateral plasma membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7zyi, PDBe:7zyi, PDBj:7zyi
PDBsum7zyi
PubMed35726088
UniProtQ14973|NTCP_HUMAN Hepatic sodium/bile acid cotransporter (Gene Name=SLC10A1)

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