Structure of PDB 6j1l Chain C Binding Site BS01

Receptor Information
>6j1l Chain C (length=219) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMW
EMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVR
MCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSE
DEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLEKTHRQSILA
KLPPKGKLRSLCSQHVERL
Ligand information
Ligand IDB6L
InChIInChI=1S/C25H20F7NO4S/c1-2-38(36,37)19-10-3-15(4-11-19)13-22(34)33-18-8-5-16(6-9-18)20-12-7-17(14-21(20)26)23(35,24(27,28)29)25(30,31)32/h3-12,14,35H,2,13H2,1H3,(H,33,34)
InChIKeyAUIAOCHKUNGZHV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1cc(S(CC)(=O)=O)ccc1CC(Nc2ccc(cc2)c3c(F)cc(cc3)C(C(F)(F)F)(C(F)(F)F)O)=O
CACTVS 3.385CC[S](=O)(=O)c1ccc(CC(=O)Nc2ccc(cc2)c3ccc(cc3F)C(O)(C(F)(F)F)C(F)(F)F)cc1
OpenEye OEToolkits 2.0.6CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2ccc(cc2)c3ccc(cc3F)C(C(F)(F)F)(C(F)(F)F)O
FormulaC25 H20 F7 N O4 S
Name2-[4-(ethylsulfonyl)phenyl]-N-[2'-fluoro-4'-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)[1,1'-biphenyl]-4-yl]acetamide
ChEMBLCHEMBL4439690
DrugBank
ZINC
PDB chain6j1l Chain C Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6j1l Discovery and Characterization of XY101, a Potent, Selective, and Orally Bioavailable ROR gamma Inverse Agonist for Treatment of Castration-Resistant Prostate Cancer.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Q286 L287 C320 H323 R364 M365 R367 A368 F377 F378 I397 H479
Binding residue
(residue number reindexed from 1)		Q22 L23 C56 H59 R100 M101 R103 A104 F113 F114 I133 H215
Annotation score1
Binding affinityBindingDB: IC50=750nM,Kd=380nM
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:6j1l, PDBe:6j1l, PDBj:6j1l
PDBsum6j1l
PubMed30964293
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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