Structure of PDB 5q1e Chain A Binding Site BS02

Receptor Information
>5q1e Chain A (length=224) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEAFSAEENFLILTEMAT
NHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPS
GHSDLLEARIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILS
PDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRT
FNHHHAEMLMSWRKFTPLLCEIWD
Ligand information
Ligand ID9NG
InChIInChI=1S/C24H21BrN6O3S2/c25-18-7-8-20-19(14-18)24(9-11-30(12-10-24)36(33,34)21-2-1-13-35-21)23(32)31(20)15-16-3-5-17(6-4-16)22-26-28-29-27-22/h1-8,13-14H,9-12,15H2,(H,26,27,28,29)
InChIKeyPDMCUTCDLHMYSW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(sc1)S(=O)(=O)N2CCC3(CC2)c4cc(ccc4N(C3=O)Cc5ccc(cc5)c6[nH]nnn6)Br
CACTVS 3.385Brc1ccc2N(Cc3ccc(cc3)c4[nH]nnn4)C(=O)C5(CCN(CC5)[S](=O)(=O)c6sccc6)c2c1
ACDLabs 12.01O=S(=O)(N1CCC2(CC1)c1cc(Br)ccc1N(Cc1ccc(cc1)c1nnn[NH]1)C2=O)c1cccs1
FormulaC24 H21 Br N6 O3 S2
Name5-bromo-1-{[4-(1H-tetrazol-5-yl)phenyl]methyl}-1'-(thiophene-2-sulfonyl)spiro[indole-3,4'-piperidin]-2(1H)-one
ChEMBL
DrugBank
ZINC
PDB chain5q1e Chain A Residue 501 [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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PDB5q1e D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		Q267 M269 P270 L291 M294 N297 V301 M332 S336 I339 F340 L352 W473
Binding residue
(residue number reindexed from 1)		Q21 M23 P24 L45 M48 N51 V55 M86 S90 I93 F94 L106 W223
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.92,IC50=0.12uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
GO:0032052 bile acid binding
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0038183 bile acid signaling pathway

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5q1e, PDBe:5q1e, PDBj:5q1e
PDBsum5q1e
PubMed29204945
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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