Structure of PDB 5za1 Chain B Binding Site BS01

Receptor Information
>5za1 Chain B (length=224) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSM
WEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLV
RMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFS
EDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSIL
AKLPPKGKLRSLCSQHVERLQIFQ
Ligand information
Ligand ID9A0
InChIInChI=1S/C26H28N2O4S/c1-4-33(31,32)23-16-10-19(11-17-23)18-24(29)27-22-14-12-20(13-15-22)26(2,3)25(30)28-21-8-6-5-7-9-21/h5-17H,4,18H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyQECSHZAJHGHAOA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2ccc(cc2)C(C)(C)C(=O)Nc3ccccc3
ACDLabs 12.01C(C(=O)Nc2ccc(C(C(=O)Nc1ccccc1)(C)C)cc2)c3ccc(cc3)S(=O)(CC)=O
CACTVS 3.385CC[S](=O)(=O)c1ccc(CC(=O)Nc2ccc(cc2)C(C)(C)C(=O)Nc3ccccc3)cc1
FormulaC26 H28 N2 O4 S
Name2-[4-({[4-(ethylsulfonyl)phenyl]acetyl}amino)phenyl]-2-methyl-N-phenylpropanamide
ChEMBLCHEMBL4279420
DrugBank
ZINC
PDB chain5za1 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5za1 Discovery of a potent orally bioavailable retinoic acid receptor-related orphan receptor-gamma-t (ROR gamma t) inhibitor, S18-000003.
Resolution2.52 Å
Binding residue
(original residue number in PDB)		Q286 L287 L362 R364 M365 R367 A368 F377 F388
Binding residue
(residue number reindexed from 1)		Q23 L24 L99 R101 M102 R104 A105 F114 F125
Annotation score1
Binding affinityBindingDB: IC50=14nM
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:5za1, PDBe:5za1, PDBj:5za1
PDBsum5za1
PubMed30301676
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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