Structure of PDB 6t4u Chain A Binding Site BS01

Receptor Information

>6t4u Chain A (length=240) Species: 9606 (Homo sapiens)

TEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMW
ERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCR
AYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEI
ALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLHKTHRQSILAKLP
PKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS

Ligand information

• Ligand ID: HCD
• InChI: InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
• InChIKey: MCKLJFJEQRYRQT-APGJSSKUSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: CC(C)CCC[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)O
  CACTVS 3.370: CC(C)CCC[C](C)(O)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
  OpenEye OEToolkits 1.7.0: CC(C)CCCC(C)(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O
  ACDLabs 12.01: OC(C4C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)CC4)C)(C)CCCC(C)C
  CACTVS 3.370: CC(C)CCC[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: C27 H46 O2
• Name: (3alpha,8alpha)-cholest-5-ene-3,20-diol;
  20S-hydroxycholesterol
• ChEMBL: CHEMBL173898
• ZINC: ZINC000005758870
• PDB chain: 6t4u Chain A Residue 802

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6t4u Cooperativity between the orthosteric and allosteric ligand binding sites of ROR gamma t.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): Q286 M365 F388 H479
• Binding residue (residue number reindexed from 1): Q19 M98 F121 H212
• 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:6t4u, PDBe:6t4u, PDBj:6t4u
• PDBsum: 6t4u
• PubMed: 33536342
• UniProt: P51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)