Structure of PDB 5iz0 Chain B Binding Site BS03

Receptor Information
>5iz0 Chain B (length=245) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKS
MWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVL
VRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHF
SEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSI
LAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS
Ligand information
Ligand ID6F1
InChIInChI=1S/C20H21F3N2O4S/c1-4-24-17-8-6-15(10-18(17)29-11-19(24)26)25(12-20(21,22)23)30(27,28)16-7-5-13(2)14(3)9-16/h5-10H,4,11-12H2,1-3H3
InChIKeyLODXRGHOWOQXTP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN1C(=O)COc2cc(ccc12)N(CC(F)(F)F)[S](=O)(=O)c3ccc(C)c(C)c3
ACDLabs 12.01c1c(C)c(C)cc(c1)S(=O)(N(c3cc2OCC(N(CC)c2cc3)=O)CC(F)(F)F)=O
OpenEye OEToolkits 2.0.4CCN1c2ccc(cc2OCC1=O)N(CC(F)(F)F)S(=O)(=O)c3ccc(c(c3)C)C
FormulaC20 H21 F3 N2 O4 S
NameN-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3,4-dimethyl-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide
ChEMBLCHEMBL4850261
DrugBank
ZINCZINC000584904737
PDB chain5iz0 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5iz0 Structural determinant for inducing RORgamma specific inverse agonism triggered by a synthetic benzoxazinone ligand.
Resolution2.635 Å
Binding residue
(original residue number in PDB)		C320 H323 L324 A327 M358 M365 F378 F388 I400 H479
Binding residue
(residue number reindexed from 1)		C58 H61 L62 A65 M96 M103 F116 F126 I138 H217
Annotation score1
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:5iz0, PDBe:5iz0, PDBj:5iz0
PDBsum5iz0
PubMed27246200
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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