Structure of PDB 5l11 Chain A Binding Site BS02

Receptor Information
>5l11 Chain A (length=234) 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
LLRLPEIRAISMQAEEYLYYKHLNGDVNLLIEML
Ligand information
Ligand IDRJW
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-/m0/s1
InChIKeyZFXMYHPLTQTTFW-REUBFRLUSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01OC1CCC2(C1CC(CCCCCC)=C2c3ccccc3)/C(c4ccccc4)=C
CACTVS 3.385CCCCCCC1=C(c2ccccc2)[C]3(CC[CH](O)[CH]3C1)C(=C)c4ccccc4
CACTVS 3.385CCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@@H](O)[C@@H]3C1)C(=C)c4ccccc4
OpenEye OEToolkits 2.0.5CCCCCCC1=C(C2(CCC(C2C1)O)C(=C)c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.5CCCCCCC1=C([C@@]2(CC[C@H]([C@@H]2C1)O)C(=C)c3ccccc3)c4ccccc4
FormulaC28 H34 O
Name(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol
ChEMBLCHEMBL1765959
DrugBank
ZINCZINC000071318097
PDB chain5l11 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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PDB5l11 Crystal Structures of the Nuclear Receptor, Liver Receptor Homolog 1, Bound to Synthetic Agonists.
Resolution1.849 Å
Binding residue
(original residue number in PDB)		M345 C346 A349 I387 H390 A420 M428 L517
Binding residue
(residue number reindexed from 1)		M46 C47 A50 I88 H91 A121 M129 L218
Annotation score1
Binding affinityBindingDB: Ki=374nM,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:5l11, PDBe:5l11, PDBj:5l11
PDBsum5l11
PubMed27694446
UniProtO00482|NR5A2_HUMAN Nuclear receptor subfamily 5 group A member 2 (Gene Name=NR5A2)

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