Structure of PDB 6fzu Chain A Binding Site BS02

Receptor Information
>6fzu Chain A (length=245) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSM
WEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLV
RMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFS
EDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLSKTHRQSIL
AKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFST
Ligand information
Ligand IDEE8
InChIInChI=1S/C10H12ClNO2/c1-3-14-10-5-4-8(6-9(10)11)12-7(2)13/h4-6H,3H2,1-2H3,(H,12,13)
InChIKeyORFOTXJLULZKSJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1Cl)NC(=O)C
CACTVS 3.385CCOc1ccc(NC(C)=O)cc1Cl
FormulaC10 H12 Cl N O2
Name~{N}-(3-chloranyl-4-ethoxy-phenyl)ethanamide
ChEMBLCHEMBL4166708
DrugBank
ZINC
PDB chain6fzu Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6fzu Optimizing a Weakly Binding Fragment into a Potent ROR gamma t Inverse Agonist with Efficacy in an in Vivo Inflammation Model.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		C320 V376 F377 F378
Binding residue
(residue number reindexed from 1)		C57 V113 F114 F115
Annotation score1
Binding affinityMOAD: ic50=216uM
PDBbind-CN: -logKd/Ki=3.67,IC50=216uM
BindingDB: IC50=216000nM
Enzymatic activity
Enzyme Commision number ?
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6fzu, PDBe:6fzu, PDBj:6fzu
PDBsum6fzu
PubMed29990434
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

[Back to BioLiP]