Structure of PDB 5za1 Chain A Binding Site BS01

Receptor Information
>5za1 Chain A (length=230) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMW
EMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVR
MCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSE
DEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILA
KLPPKGKLRSLCSQHVERLQIFQHLHPIVV
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 A 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 L324 M358 L362 M365 R367 A368 F377 F378 F388 H479
Binding residue
(residue number reindexed from 1)		Q22 L23 L60 M94 L98 M101 R103 A104 F113 F114 F124 H215
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.52,IC50<0.030uM
BindingDB: 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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