Structure of PDB 5ni7 Chain A Binding Site BS02

Receptor Information
>5ni7 Chain A (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENLYFQGASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTG
YQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGA
MEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSL
SALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKT
HRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS
GG
Ligand information
Ligand ID8Y8
InChIInChI=1S/C22H20N2O4S2/c1-3-30(26,27)18-7-4-15(5-8-18)11-21(25)24-22-12-17(14-29-22)19-10-16(13-23)6-9-20(19)28-2/h4-10,12,14H,3,11H2,1-2H3,(H,24,25)
InChIKeyQMPAKLUOYZNDSW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cc(ccc3OC)C#N)cc1
OpenEye OEToolkits 2.0.6CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3cc(ccc3OC)C#N
FormulaC22 H20 N2 O4 S2
Name~{N}-[4-(5-cyano-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide
ChEMBLCHEMBL4173467
DrugBank
ZINC
PDB chain5ni7 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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PDB5ni7 Potent and Orally Bioavailable Inverse Agonists of ROR gamma t Resulting from Structure-Based Design.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		Q286 L287 H323 R364 M365 R367 A368 V376 F377 F378 F388 I397 I400 F401
Binding residue
(residue number reindexed from 1)		Q29 L30 H66 R107 M108 R110 A111 V119 F120 F121 F131 I140 I143 F144
Annotation score1
Binding affinityMOAD: ic50=0.02uM
PDBbind-CN: -logKd/Ki=7.70,IC50=0.02uM
BindingDB: IC50=20nM
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:5ni7, PDBe:5ni7, PDBj:5ni7
PDBsum5ni7
PubMed30095900
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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