Structure of PDB 6g05 Chain A Binding Site BS02

Receptor Information
>6g05 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 IDEF5
InChIInChI=1S/C26H22N2O4S2/c1-2-34(31,32)21-15-13-18(14-16-21)17-22(29)27-26-28-23(19-9-5-3-6-10-19)25(33-26)24(30)20-11-7-4-8-12-20/h3-16H,2,17H2,1H3,(H,27,28,29)
InChIKeyMDMLFHGEDDZHNU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(C(=O)c3ccccc3)c(n2)c4ccccc4)cc1
OpenEye OEToolkits 2.0.6CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2nc(c(s2)C(=O)c3ccccc3)c4ccccc4
FormulaC26 H22 N2 O4 S2
Name2-(4-ethylsulfonylphenyl)-~{N}-[4-phenyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]ethanamide
ChEMBLCHEMBL3105674
DrugBank
ZINC
PDB chain6g05 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6g05 Optimizing a Weakly Binding Fragment into a Potent ROR gamma t Inverse Agonist with Efficacy in an in Vivo Inflammation Model.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Q286 L287 C320 H323 R364 M365 R367 A368 F377 F378 F388 I400
Binding residue
(residue number reindexed from 1)		Q23 L24 C57 H60 R101 M102 R104 A105 F114 F115 F125 I137
Annotation score1
Binding affinityBindingDB: IC50=10.0nM,EC50=251nM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6g05, PDBe:6g05, PDBj:6g05
PDBsum6g05
PubMed29990434
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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