Structure of PDB 5nu1 Chain B Binding Site BS02

Receptor Information
>5nu1 Chain B (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 ID8YB
InChIInChI=1S/C26H20Cl2N2O4S2/c1-2-36(33,34)19-12-10-16(11-13-19)14-22(31)29-26-30-23(17-6-5-7-18(27)15-17)25(35-26)24(32)20-8-3-4-9-21(20)28/h3-13,15H,2,14H2,1H3,(H,29,30,31)
InChIKeyGRWNPFJXINLSNF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2nc(c(s2)C(=O)c3ccccc3Cl)c4cccc(c4)Cl
CACTVS 3.385CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(C(=O)c3ccccc3Cl)c(n2)c4cccc(Cl)c4)cc1
FormulaC26 H20 Cl2 N2 O4 S2
Name~{N}-[4-(3-chlorophenyl)-5-(2-chlorophenyl)carbonyl-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide
ChEMBLCHEMBL3105681
DrugBank
ZINCZINC000103233606
PDB chain5nu1 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5nu1 Structural States of ROR gamma t: X-ray Elucidation of Molecular Mechanisms and Binding Interactions for Natural and Synthetic Compounds.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		Q286 L287 C320 H323 L324 R364 M365 R367 A368 V376 F377 F378 F388 I400 F401
Binding residue
(residue number reindexed from 1)		Q23 L24 C57 H60 L61 R101 M102 R104 A105 V113 F114 F115 F125 I137 F138
Annotation score1
Binding affinityMOAD: ic50=1nM
BindingDB: IC50=10.0nM,EC50=8.0nM,Ki=40nM
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:5nu1, PDBe:5nu1, PDBj:5nu1
PDBsum5nu1
PubMed28590087
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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