Structure of PDB 5nib Chain A Binding Site BS02

Receptor Information
>5nib 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 ID8Y5
InChIInChI=1S/C27H23N3O4S2/c1-2-36(32,33)23-10-8-19(9-11-23)14-25(31)30-26-15-22(18-35-26)24-7-4-12-29-27(24)34-17-21-6-3-5-20(13-21)16-28/h3-13,15,18H,2,14,17H2,1H3,(H,30,31)
InChIKeyJXRNAZFJZOAFOB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4cccc(c4)C#N)cc1
OpenEye OEToolkits 2.0.6CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3cccnc3OCc4cccc(c4)C#N
FormulaC27 H23 N3 O4 S2
Name~{N}-[4-[2-[(3-cyanophenyl)methoxy]pyridin-3-yl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide
ChEMBLCHEMBL4159082
DrugBank
ZINC
PDB chain5nib 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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PDB5nib Potent and Orally Bioavailable Inverse Agonists of ROR gamma t Resulting from Structure-Based Design.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		Q286 L287 C320 H323 L324 M358 R364 M365 R367 A368 F377 F378 F388 L391 I397 I400 F401 H479
Binding residue
(residue number reindexed from 1)		Q29 L30 C63 H66 L67 M101 R107 M108 R110 A111 F120 F121 F131 L134 I140 I143 F144 H222
Annotation score1
Binding affinityMOAD: ic50=0.019uM
PDBbind-CN: -logKd/Ki=7.72,IC50=0.019uM
BindingDB: IC50=19nM
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:5nib, PDBe:5nib, PDBj:5nib
PDBsum5nib
PubMed30095900
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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