Structure of PDB 6or1 Chain A Binding Site BS02

Receptor Information
>6or1 Chain A (length=235) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIPHLILELLKCEPDEPQVQAKIMAYLQQEQANRSKHLSTFGLMCKMADQ
TLFSIVEWARSSIFFRELKVDDQMKLLQNCWSELLILDHIYRQVVHGKEG
SIFLVTGQQVDYSIIASQAGATLNNLMSHAQELVAKLRSLQFDQREFVCL
KFLVLFSLDVKNLENFQLVEGVQEQVNAALLDYTMCNYPQQTEKFGQLLL
RLPEIRAISMQAEEYLYYKHLNGDVNNLLIEMLHA
Ligand information
Ligand IDN27
InChIInChI=1S/C30H37NO/c1-4-5-6-9-18-26-21-27-28(31-23(3)32)19-20-30(27,22(2)24-14-10-7-11-15-24)29(26)25-16-12-8-13-17-25/h7-8,10-17,27-28H,2,4-6,9,18-21H2,1,3H3,(H,31,32)/t27-,28-,30-/m0/s1
InChIKeyJPBGUPBXHQIWOB-XEVVZDEMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCC1=C(C2(CCC(C2C1)NC(=O)C)C(=C)c3ccccc3)c4ccccc4
CACTVS 3.385CCCCCCC1=C(c2ccccc2)[C]3(CC[CH](NC(C)=O)[CH]3C1)C(=C)c4ccccc4
ACDLabs 12.01C=C(\C21C(C(NC(C)=O)CC1)CC(CCCCCC)=C2c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.7CCCCCCC1=C([C@@]2(CC[C@@H]([C@@H]2C1)NC(=O)C)C(=C)c3ccccc3)c4ccccc4
CACTVS 3.385CCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@H](NC(C)=O)[C@@H]3C1)C(=C)c4ccccc4
FormulaC30 H37 N O
NameN-[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]acetamide
ChEMBLCHEMBL4559668
DrugBank
ZINC
PDB chain6or1 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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PDB6or1 Development of the First Low Nanomolar Liver Receptor Homolog-1 Agonist through Structure-guided Design.
Resolution2.174 Å
Binding residue
(original residue number in PDB)		F342 M345 C346 M348 H390 L405 L427 L517
Binding residue
(residue number reindexed from 1)		F41 M44 C45 M47 H89 L104 L126 L216
Annotation score1
Binding affinityBindingDB: EC50=13000nM
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:6or1, PDBe:6or1, PDBj:6or1
PDBsum6or1
PubMed31419141
UniProtO00482|NR5A2_HUMAN Nuclear receptor subfamily 5 group A member 2 (Gene Name=NR5A2)

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