Structure of PDB 5q0u Chain A Binding Site BS02

Receptor Information
>5q0u Chain A (length=230) 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
FNHHHAEMLMSWRVNDHKFTPLLCEIWDVQ
Ligand information
Ligand ID9LP
InChIInChI=1S/C27H30ClF2N3O5S/c28-18-8-6-17(7-9-18)26-32-23-14-21(29)22(30)15-24(23)33(26)25(16-4-2-1-3-5-16)27(34)31-19-10-12-20(13-11-19)38-39(35,36)37/h6-9,14-16,19-20,25H,1-5,10-13H2,(H,31,34)(H,35,36,37)/t19-,20-,25-/m0/s1
InChIKeySEHWHKGFYAXJEE-RLSLOFABSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[S](=O)(=O)O[CH]1CC[CH](CC1)NC(=O)[CH](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5
ACDLabs 12.01C1CCCCC1C(C(=O)NC2CCC(CC2)OS(=O)(O)=O)n4c(nc3c4cc(c(c3)F)F)c5ccc(cc5)Cl
OpenEye OEToolkits 2.0.6c1cc(ccc1c2nc3cc(c(cc3n2C(C4CCCCC4)C(=O)NC5CCC(CC5)OS(=O)(=O)O)F)F)Cl
OpenEye OEToolkits 2.0.6c1cc(ccc1c2nc3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)NC5CCC(CC5)OS(=O)(=O)O)F)F)Cl
CACTVS 3.385O[S](=O)(=O)O[C@@H]1CC[C@H](CC1)NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5
FormulaC27 H30 Cl F2 N3 O5 S
Nametrans-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)cyclohexyl hydrogen sulfate
ChEMBL
DrugBank
ZINC
PDB chain5q0u 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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PDB5q0u D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Q267 R268 I273 I277 L291 M294 H298 M332 F333 R335 S336 F340 I356 M369 Y373
Binding residue
(residue number reindexed from 1)		Q21 R22 I27 I31 L45 M48 H52 M86 F87 R89 S90 F94 I110 M123 Y127
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.76,IC50=0.175uM
BindingDB: IC50=175nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5q0u, PDBe:5q0u, PDBj:5q0u
PDBsum5q0u
PubMed29204945
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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