Structure of PDB 6vc2 Chain A Binding Site BS02

Receptor Information
>6vc2 Chain A (length=236) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIPHLILELLKCEPDEPQVQAKIMAYLQQEQANRSKHEKLSTFGLMCKMA
DQTLFSIVEWARSSIFFRELKVDDQMKLLQNCWSELLILDHIYRQVVHGK
EGSIFLVTGQQVDYSIIASQAGATLNNLMSHAQELVAKLRSLQFDQREFV
CLKFLVLFSLDVKNLENFQLVEGVQEQVNAALLDYTMCNYPQQTEKFGQL
LLRLPEIRAISMQAEEYLYYKHLNGDVNLLIEMLHA
Ligand information
Ligand IDQU7
InChIInChI=1S/C28H34O/c1-3-4-5-8-17-24-20-25-26(29)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,29H,2-5,8,17-20H2,1H3/t25-,26+,28-/m1/s1
InChIKeyZFXMYHPLTQTTFW-FULLSBAXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCC1=C(c2ccccc2)[C@]3(CC[C@H](O)[C@H]3C1)C(=C)c4ccccc4
OpenEye OEToolkits 2.0.7CCCCCCC1=C([C@]2(CC[C@@H]([C@H]2C1)O)C(=C)c3ccccc3)c4ccccc4
CACTVS 3.385CCCCCCC1=C(c2ccccc2)[C]3(CC[CH](O)[CH]3C1)C(=C)c4ccccc4
ACDLabs 12.01C21CC(=C(C1(CCC2O)/C(c3ccccc3)=C)c4ccccc4)CCCCCC
OpenEye OEToolkits 2.0.7CCCCCCC1=C(C2(CCC(C2C1)O)C(=C)c3ccccc3)c4ccccc4
FormulaC28 H34 O
Name(1S,3aS,6aS)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol;
SS-RJW100
ChEMBLCHEMBL5271417
DrugBank
ZINC
PDB chain6vc2 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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PDB6vc2 Enantiomer-specific activities of an LRH-1 and SF-1 dual agonist.
Resolution1.697 Å
Binding residue
(original residue number in PDB)		F342 M345 C346 S383 L386 I387 H390 L405 L424 L427 L517
Binding residue
(residue number reindexed from 1)		F43 M46 C47 S84 L87 I88 H91 L106 L125 L128 L218
Annotation score1
Binding affinityMOAD: Ki=1.2uM
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:6vc2, PDBe:6vc2, PDBj:6vc2
PDBsum6vc2
PubMed33335203
UniProtO00482|NR5A2_HUMAN Nuclear receptor subfamily 5 group A member 2 (Gene Name=NR5A2)

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