Structure of PDB 6g07 Chain A Binding Site BS03

Receptor Information
>6g07 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 IDEEZ
InChIInChI=1S/C23H23ClN2O4S/c1-3-31(28,29)20-11-9-17(10-12-20)13-22(27)26-19-14-21(24)23(25-15-19)30-16(2)18-7-5-4-6-8-18/h4-12,14-16H,3,13H2,1-2H3,(H,26,27)/t16-/m0/s1
InChIKeyVMHNMQCWPLURSW-INIZCTEOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[S](=O)(=O)c1ccc(CC(=O)Nc2cnc(O[CH](C)c3ccccc3)c(Cl)c2)cc1
OpenEye OEToolkits 2.0.6CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(c(nc2)O[C@@H](C)c3ccccc3)Cl
CACTVS 3.385CC[S](=O)(=O)c1ccc(CC(=O)Nc2cnc(O[C@@H](C)c3ccccc3)c(Cl)c2)cc1
OpenEye OEToolkits 2.0.6CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(c(nc2)OC(C)c3ccccc3)Cl
FormulaC23 H23 Cl N2 O4 S
Name~{N}-[5-chloranyl-6-[(1~{S})-1-phenylethoxy]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)ethanamide
ChEMBLCHEMBL4175305
DrugBank
ZINC
PDB chain6g07 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]
PDB6g07 Optimizing a Weakly Binding Fragment into a Potent ROR gamma t Inverse Agonist with Efficacy in an in Vivo Inflammation Model.
Resolution1.66 Å
Binding residue
(original residue number in PDB)		Q286 L287 C320 R364 M365 R367 A368 F377 F378 F388 I400
Binding residue
(residue number reindexed from 1)		Q23 L24 C57 R101 M102 R104 A105 F114 F115 F125 I137
Annotation score1
Binding affinityMOAD: Kd=35.5nM
PDBbind-CN: -logKd/Ki=4.57,IC50=27uM
BindingDB: IC50=255nM,Kd=36nM
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:6g07, PDBe:6g07, PDBj:6g07
PDBsum6g07
PubMed29990434
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

[Back to BioLiP]