Structure of PDB 7qp4 Chain B Binding Site BS02

Receptor Information

>7qp4 Chain B (length=221) Species: 9606 (Homo sapiens)

YASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSM
WEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLV
RMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFS
EDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSIL
AKLPPKGKLRSLCSQHVERLQ

Ligand information

• Ligand ID: ECK
• InChI: InChI=1S/C32H56O2/c1-22(2)9-7-10-23(11-8-18-30(3,4)34)27-14-15-28-26-13-12-24-21-25(33)16-19-31(24,5)29(26)17-20-32(27,28)6/h12,22-23,25-29,33-34H,7-11,13-21H2,1-6H3/t23-,25+,26+,27-,28+,29+,31+,32-/m1/s1
• InChIKey: MDQUOZBEMDXUCO-PTHRTHQKSA-N
• SMILES:
  CACTVS 3.385: CC(C)CCC[CH](CCCC(C)(C)O)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
  OpenEye OEToolkits 2.0.7: CC(C)CCCC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
  OpenEye OEToolkits 2.0.7: CC(C)CCC[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
  CACTVS 3.385: CC(C)CCC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• Formula: C32 H56 O2
• Name: (3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(6~{R})-2,10-dimethyl-2-oxidanyl-undecan-6-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
• PDB chain: 7qp4 Chain B Residue 603

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7qp4 Development of novel Gemini-cholesterol analogues for retinoid-related orphan receptors
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): Q286 C320 M365
• Binding residue (residue number reindexed from 1): Q23 C57 M102
• Annotation score: 1

Gene Ontology

Molecular Function

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

Biological Process

• GO:0006355 regulation of DNA-templated transcription

Cellular Component

• GO:0005634 nucleus

External links

• PDB: RCSB:7qp4, PDBe:7qp4, PDBj:7qp4
• PDBsum: 7qp4
• UniProt: P51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)