Structure of PDB 5ni5 Chain A Binding Site BS02

Receptor Information
>5ni5 Chain A (length=250) 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
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 chain5ni5 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5ni5 Potent and Orally Bioavailable Inverse Agonists of ROR gamma t Resulting from Structure-Based Design.
Resolution2.3 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)		Q29 L30 C63 H66 L67 R107 M108 R110 A111 V119 F120 F121 F131 I143 F144
Annotation score1
Binding affinityMOAD: ic50=0.009uM
PDBbind-CN: -logKd/Ki=8.05,IC50=0.009uM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5ni5, PDBe:5ni5, PDBj:5ni5
PDBsum5ni5
PubMed30095900
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

[Back to BioLiP]