Structure of PDB 6j1l Chain B Binding Site BS01

Receptor Information
>6j1l Chain B (length=222) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWE
MWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRM
CRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSED
EIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLEKTHRQSILAK
LPPKGKLRSLCSQHVERLQIFQ
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 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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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 W317 C320 H323 R364 M365 R367 A368 F377 F378 H479
Binding residue
(residue number reindexed from 1)		Q21 L22 W52 C55 H58 R99 M100 R102 A103 F112 F113 H214
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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