Structure of PDB 5g46 Chain A Binding Site BS02

Receptor Information

>5g46 Chain A (length=246) Species: 9606 (Homo sapiens)

GASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSM
WEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLV
RMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFS
EDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSIL
AKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSGG

Ligand information

• Ligand ID: 6VD
• InChI: InChI=1S/C11H11NO/c1-2-8-7-11(13)9-5-3-4-6-10(9)12-8/h3-7H,2H2,1H3,(H,12,13)
• InChIKey: YBKUKKHOCTXYGB-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CCc1cc(c2ccccc2n1)O
  CACTVS 3.385: CCc1cc(O)c2ccccc2n1
• Formula: C11 H11 N O
• Name: 2-ETHYL-4(1H)-QUINOLINONE
• ZINC: ZINC000034435461
• PDB chain: 5g46 Chain A Residue 1510

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5g46 Fragment Screening of Rorgammat Using Cocktail Crystallography: Identification of Simultaneous Binding of Multiple Fragments.
• Resolution: 1.76 Å
• Binding residue (original residue number in PDB): F403 S406 K465 L466 P467 P468
• Binding residue (residue number reindexed from 1): F140 S143 K202 L203 P204 P205
• Annotation score: 1
• Binding affinity: MOAD: Kd=2.5mM
  PDBbind-CN: -logKd/Ki=2.60,Kd=2.5mM

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:5g46, PDBe:5g46, PDBj:5g46
• PDBsum: 5g46
• PubMed: 27432277
• UniProt: P51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)