Structure of PDB 4xt9 Chain A Binding Site BS02

Receptor Information
>4xt9 Chain A (length=243) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMW
EMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVR
MCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSE
DEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILA
KLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS
Ligand information
Ligand ID43V
InChIInChI=1S/C25H20Cl2N2O3S2/c1-2-34(31,32)19-11-8-16(9-12-19)14-22(30)28-25-29-23(20-15-18(26)10-13-21(20)27)24(33-25)17-6-4-3-5-7-17/h3-13,15H,2,14H2,1H3,(H,28,29,30)
InChIKeyNUQYLKJMFVEWEU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Nc2nc(c1cc(Cl)ccc1Cl)c(s2)c3ccccc3)Cc4ccc(cc4)S(=O)(=O)CC
OpenEye OEToolkits 1.9.2CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2nc(c(s2)c3ccccc3)c4cc(ccc4Cl)Cl
CACTVS 3.385CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(c3ccccc3)c(n2)c4cc(Cl)ccc4Cl)cc1
FormulaC25 H20 Cl2 N2 O3 S2
NameN-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide
ChEMBLCHEMBL3605079
DrugBank
ZINCZINC000263620807
PDB chain4xt9 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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PDB4xt9 Discovery of N-(4-aryl-5-aryloxy-thiazol-2-yl)-amides as potent ROR gamma t inverse agonists
Resolution2.25 Å
Binding residue
(original residue number in PDB)		Q286 L287 C320 L324 R364 M365 R367 A368 V376 F377 F388 I400 F401
Binding residue
(residue number reindexed from 1)		Q22 L23 C56 L60 R100 M101 R103 A104 V112 F113 F124 I136 F137
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.80,IC50=0.16uM
BindingDB: IC50=158nM,EC50=3162nM
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:4xt9, PDBe:4xt9, PDBj:4xt9
PDBsum4xt9
PubMed26277758
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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