Structure of PDB 5apk Chain A Binding Site BS02

Receptor Information
>5apk Chain A (length=229) 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
HRQSILAKLPPKGKLRSLCSQHVERLQIF
Ligand information
Ligand ID76E
InChIInChI=1S/C23H17ClF4N2O4S/c24-18-5-2-6-19(25)21(18)22(31)29-16-7-8-20-14(11-16)13-30(9-10-34-20)35(32,33)17-4-1-3-15(12-17)23(26,27)28/h1-8,11-12H,9-10,13H2,(H,29,31)
InChIKeyBCCOZQIHZZQJIS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)S(=O)(=O)N2CCOc3ccc(cc3C2)NC(=O)c4c(cccc4Cl)F)C(F)(F)F
CACTVS 3.385Fc1cccc(Cl)c1C(=O)Nc2ccc3OCCN(Cc3c2)[S](=O)(=O)c4cccc(c4)C(F)(F)F
FormulaC23 H17 Cl F4 N2 O4 S
Name2-CHLORO-6-FLUORO-N-[4-[3-(TRIFLUOROMETHYL)PHENYL]SULFONYL-3,5-DIHYDRO-2H-1,4-BENZOXAZEPIN-7-YL]BENZAMIDE
ChEMBLCHEMBL5205826
DrugBank
ZINCZINC000263620260
PDB chain5apk Chain A Residue 1487 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5apk Benzoxazepines Achieve Potent Suppression of IL-17 Release in Human T-Helper 17 (TH 17) Cells through an Induced-Fit Binding Mode to the Nuclear Receptor ROR gamma.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		W317 C320 H323 L324 M365 V376 F378 F388 I397 I400 H479
Binding residue
(residue number reindexed from 1)		W60 C63 H66 L67 M108 V119 F121 F131 I140 I143 H222
Annotation score1
Binding affinityMOAD: ic50=0.04uM
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:5apk, PDBe:5apk, PDBj:5apk
PDBsum5apk
PubMed26553345
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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