Structure of PDB 5syz Chain A Binding Site BS02

Receptor Information

>5syz Chain A (length=237) Species: 9606 (Homo sapiens)

SIPHLILELLKCEPDEPQVQAKIMAYLQQEQANRSKHEKLSTFGLMCKMA
DQTLFSIVEWARSSIFFRELKVDDQMKLLQNCWSELLILDHIYRQVVHGK
EGSIFLVTGQQVDYSIIASQAGATLNNLMSHAQELVAKLRSLQFDQREFV
CLKFLVLFSLDVKNLENFQLVEGVQEQVNAALLDYTMCNYPQQTEKFGQL
LLRLPEIRAISMQAEEYLYYKHLNGDVPNLLIEMLHA

Ligand information

• Ligand ID: 71W
• InChI: InChI=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
• InChIKey: ZFXMYHPLTQTTFW-NSVAZKTRSA-N
• SMILES:
  ACDLabs 12.01: OC1CCC2(C1CC(CCCCCC)=C2c3ccccc3)/C(c4ccccc4)=C
  OpenEye OEToolkits 2.0.5: CCCCCCC1=C([C@@]2(CC[C@@H]([C@@H]2C1)O)C(=C)c3ccccc3)c4ccccc4
  CACTVS 3.385: CCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@H](O)[C@@H]3C1)C(=C)c4ccccc4
  CACTVS 3.385: CCCCCCC1=C(c2ccccc2)[C]3(CC[CH](O)[CH]3C1)C(=C)c4ccccc4
  OpenEye OEToolkits 2.0.5: CCCCCCC1=C(C2(CCC(C2C1)O)C(=C)c3ccccc3)c4ccccc4
• Formula: C28 H34 O
• Name: (1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol
• ChEMBL: CHEMBL1765960
• ZINC: ZINC000071329107
• PDB chain: 5syz Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5syz Crystal Structures of the Nuclear Receptor, Liver Receptor Homolog 1, Bound to Synthetic Agonists.
• Resolution: 1.9261 Å
• Binding residue (original residue number in PDB): M345 C346 I387 H390 M428 L517
• Binding residue (residue number reindexed from 1): M46 C47 I88 H91 M129 L218
• Annotation score: 1
• Binding affinity: BindingDB: EC50=398.11nM

Gene Ontology

Molecular Function

• GO:0003677 DNA binding
• GO:0004879 nuclear receptor activity

External links

• PDB: RCSB:5syz, PDBe:5syz, PDBj:5syz
• PDBsum: 5syz
• PubMed: 27694446
• UniProt: O00482|NR5A2_HUMAN Nuclear receptor subfamily 5 group A member 2 (Gene Name=NR5A2)