Structure of PDB 6t4k Chain A Binding Site BS01

Receptor Information

>6t4k Chain A (length=241) Species: 9606 (Homo sapiens)

LTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEM
WERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMC
RAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDE
IALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLHKTHRQSILAKL
PPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS

Ligand information

• Ligand ID: MHQ
• InChI: InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
• InChIKey: AVSXSVCZWQODGV-DPAQBDIFSA-N
• SMILES:
  CACTVS 3.385: C[CH](CCC=C(C)C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
  OpenEye OEToolkits 2.0.7: C[C@H](CCC=C(C)C)[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
  OpenEye OEToolkits 2.0.7: CC(CCC=C(C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
  CACTVS 3.385: C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• Formula: C27 H44 O
• Name: desmosterol
• ChEMBL: CHEMBL455876
• ZINC: ZINC000003876073
• PDB chain: 6t4k Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6t4k Cooperativity between the orthosteric and allosteric ligand binding sites of ROR gamma t.
• Resolution: 1.89 Å
• Binding residue (original residue number in PDB): Q286 C320 M365 H479
• Binding residue (residue number reindexed from 1): Q20 C54 M99 H213
• 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:6t4k, PDBe:6t4k, PDBj:6t4k
• PDBsum: 6t4k
• PubMed: 33536342
• UniProt: P51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)