Structure of PDB 5g45 Chain A Binding Site BS02

Receptor Information

>5g45 Chain A (length=244) Species: 9606 (Homo sapiens)

ASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMW
EMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVR
MCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSE
DEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILA
KLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSG

Ligand information

• Ligand ID: A7W
• InChI: InChI=1S/C9H8N2O/c10-8-3-1-2-6-4-7(12)5-11-9(6)8/h1-5,12H,10H2
• InChIKey: GLVURCUKRZAGQN-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1cc2cc(cnc2c(c1)N)O
  CACTVS 3.385: Nc1cccc2cc(O)cnc12
• Formula: C9 H8 N2 O
• Name: 8-AMINO-3-QUINOLINOL
• ZINC: ZINC000090193149
• PDB chain: 5g45 Chain A Residue 1509

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5g45 Fragment Screening of Rorgammat Using Cocktail Crystallography: Identification of Simultaneous Binding of Multiple Fragments.
• Resolution: 2.07 Å
• Binding residue (original residue number in PDB): M365 V376 F377 F378 I400 F401
• Binding residue (residue number reindexed from 1): M101 V112 F113 F114 I136 F137
• Annotation score: 1
• Binding affinity: MOAD: Kd=500uM
  PDBbind-CN: -logKd/Ki=3.30,Kd=500uM

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:5g45, PDBe:5g45, PDBj:5g45
• PDBsum: 5g45
• PubMed: 27432277
• UniProt: P51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)