Structure of PDB 6oqy Chain A Binding Site BS02

Receptor Information
>6oqy Chain A (length=237) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIPHLILELLKCEPDEPQVQAKIMAYLQQEQANRSKHESTFGLMCKMADQ
TLFSIVEWARSSIFFRELKVDDQMKLLQNCWSELLILDHIYRQVVHGKEG
SIFLVTGQQVDYSIIASQAGATLNNLMSHAQELVAKLRSLQFDQREFVCL
KFLVLFSLDVKNLENFQLVEGVQEQVNAALLDYTMCNYPQQTEKFGQLLL
RLPEIRAISMQAEEYLYYKHLNGDVPYNNLLIEMLHA
Ligand information
Ligand IDN2J
InChIInChI=1S/C28H36N2O2S/c1-3-4-5-8-17-24-20-25-26(30-33(29,31)32)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,30H,2-5,8,17-20H2,1H3,(H2,29,31,32)/t25-,26-,28-/m0/s1
InChIKeyCOQCBADNBTZWQG-NSVAZKTRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@H](N[S](N)(=O)=O)[C@@H]3C1)C(=C)c4ccccc4
OpenEye OEToolkits 2.0.7CCCCCCC1=C(C2(CCC(C2C1)NS(=O)(=O)N)C(=C)c3ccccc3)c4ccccc4
ACDLabs 12.01C3C1C(NS(N)(=O)=O)CCC1(\C(=C)c2ccccc2)C(=C3CCCCCC)c4ccccc4
OpenEye OEToolkits 2.0.7CCCCCCC1=C([C@@]2(CC[C@@H]([C@@H]2C1)NS(=O)(=O)N)C(=C)c3ccccc3)c4ccccc4
CACTVS 3.385CCCCCCC1=C(c2ccccc2)[C]3(CC[CH](N[S](N)(=O)=O)[CH]3C1)C(=C)c4ccccc4
FormulaC28 H36 N2 O2 S
NameN-[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]sulfuric diamide
ChEMBLCHEMBL4440757
DrugBank
ZINC
PDB chain6oqy Chain A Residue 601 [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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PDB6oqy Development of the First Low Nanomolar Liver Receptor Homolog-1 Agonist through Structure-guided Design.
Resolution2.23 Å
Binding residue
(original residue number in PDB)		M345 C346 M348 I387 H390 L405 V406 A420 L427 M428 L517
Binding residue
(residue number reindexed from 1)		M44 C45 M47 I86 H89 L104 V105 A119 L126 M127 L216
Annotation score1
Binding affinityBindingDB: EC50=600nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity

View graph for
Molecular Function
External links
PDB RCSB:6oqy, PDBe:6oqy, PDBj:6oqy
PDBsum6oqy
PubMed31419141
UniProtO00482|NR5A2_HUMAN Nuclear receptor subfamily 5 group A member 2 (Gene Name=NR5A2)

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