Structure of PDB 5eth Chain A Binding Site BS01

Receptor Information
>5eth Chain A (length=218) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWE
RCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRA
YNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIA
LYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPP
KGKLRSLCSQHVERLQIF
Ligand information
Ligand ID5RT
InChIInChI=1S/C25H22F3N3O3S2/c1-29-13-11-19-21(29)6-2-8-23(19)36(33,34)31(16-25(26,27)28)18-9-10-20-17(15-18)5-3-12-30(20)24(32)22-7-4-14-35-22/h2,4,6-11,13-15H,3,5,12,16H2,1H3
InChIKeyMGKISJPOEOHZCS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cn1ccc2c1cccc2S(=O)(=O)N(CC(F)(F)F)c3ccc4c(c3)CCCN4C(=O)c5cccs5
CACTVS 3.385Cn1ccc2c1cccc2[S](=O)(=O)N(CC(F)(F)F)c3ccc4N(CCCc4c3)C(=O)c5sccc5
FormulaC25 H22 F3 N3 O3 S2
Name1-methyl-~{N}-(1-thiophen-2-ylcarbonyl-3,4-dihydro-2~{H}-quinolin-6-yl)-~{N}-[2,2,2-tris(fluoranyl)ethyl]indole-4-sulfonamide
ChEMBLCHEMBL3793914
DrugBank
ZINCZINC000584905274
PDB chain5eth Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5eth Discovery of biaryls as ROR gamma inverse agonists by using structure-based design.
Resolution2.803 Å
Binding residue
(original residue number in PDB)		C320 H323 L324 A327 M365 V376 F378 F388 I400 F401 V480
Binding residue
(residue number reindexed from 1)		C52 H55 L56 A59 M97 V108 F110 F120 I132 F133 V212
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.25,IC50=0.056uM
BindingDB: IC50=56nM
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:5eth, PDBe:5eth, PDBj:5eth
PDBsum5eth
PubMed27080181
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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