Structure of PDB 8f8m Chain A Binding Site BS02

Receptor Information

>8f8m Chain A (length=240) Species: 9606 (Homo sapiens)

ASIPHLILELLKCEPDEPQVQAKIMAYLQQEQANRSKHEKLSTFGLMCKM
ADQTLFSIVEWARSSIFFRELKVDDQMKLLQNCWSELLILDHIYRQVVHG
KEGSIFLVTGQQVDYSIIASQAGATLNNLMSHAQELVAKLRSLQFDQREF
VCLKFLVLFSLDVKNLENFQLVEGVQEQVNAALLDYTMCNYPQQTEKFGQ
LLLRLPEIRAISMQAEEYLYYKHLNGDVPYNNLLIEMLHA

Ligand information

• Ligand ID: XKE
• InChI: InChI=1S/C32H40N4O/c1-24(25-15-10-7-11-16-25)32-22-21-29(37)28(32)23-27(31(32)26-17-12-8-13-18-26)19-9-5-3-2-4-6-14-20-30-33-35-36-34-30/h7-8,10-13,15-18,28-29,37H,1-6,9,14,19-23H2,(H,33,34,35,36)/t28-,29+,32-/m0/s1
• InChIKey: KWRMCWKEHBRILN-LBRLCBGXSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C=C(c1ccccc1)[C@@]23CC[C@H]([C@@H]2CC(=C3c4ccccc4)CCCCCCCCCc5[nH]nnn5)O
  CACTVS 3.385: O[CH]1CC[C]2([CH]1CC(=C2c3ccccc3)CCCCCCCCCc4[nH]nnn4)C(=C)c5ccccc5
  OpenEye OEToolkits 2.0.7: C=C(c1ccccc1)C23CCC(C2CC(=C3c4ccccc4)CCCCCCCCCc5[nH]nnn5)O
  CACTVS 3.385: O[C@@H]1CC[C@@]2([C@H]1CC(=C2c3ccccc3)CCCCCCCCCc4[nH]nnn4)C(=C)c5ccccc5
  ACDLabs 12.01: C=C(c1ccccc1)C12CCC(O)C2CC(CCCCCCCCCc2nnn[NH]2)=C1c1ccccc1
• Formula: C32 H40 N4 O
• Name: (1~{R},3~{a}~{R},6~{a}~{R})-4-phenyl-3~{a}-(1-phenylethenyl)-5-[9-(1~{H}-1,2,3,4-tetrazol-5-yl)nonyl]-2,3,6,6~{a}-tetrahydro-1~{H}-pentalen-1-ol
• PDB chain: 8f8m Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8f8m Isosteric improvements to liver receptor homolog-1 small molecule modulators
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): F342 M345 A349 H390 Q419 A420 G421 L424 Y516
• Binding residue (residue number reindexed from 1): F44 M47 A51 H92 Q121 A122 G123 L126 Y218
• Annotation score: 1

Gene Ontology

Molecular Function

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

External links

• PDB: RCSB:8f8m, PDBe:8f8m, PDBj:8f8m
• PDBsum: 8f8m
• UniProt: O00482|NR5A2_HUMAN Nuclear receptor subfamily 5 group A member 2 (Gene Name=NR5A2)