Structure of PDB 6q2w Chain B Binding Site BS01

Receptor Information
>6q2w Chain B (length=220) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEM
WERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMC
RAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDE
IALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKL
PPKGKLRSLCSQHVERLQIF
Ligand information
Ligand IDHBW
InChIInChI=1S/C26H22Cl2F3N5O4S/c1-32-25(37)18-5-3-10-36(18)41(38,39)21-8-7-17(27)16(23(21)28)13-40-20-6-2-4-15-19(35-11-9-33-14-35)12-22(26(29,30)31)34-24(15)20/h2,4,6-9,11-12,14,18H,3,5,10,13H2,1H3,(H,32,37)/t18-/m0/s1
InChIKeyYPZVBDHGFDAMKP-SFHVURJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CNC(=O)C1CCCN1S(=O)(=O)c2ccc(c(c2Cl)COc3cccc4c3nc(cc4n5ccnc5)C(F)(F)F)Cl
CACTVS 3.385CNC(=O)[CH]1CCCN1[S](=O)(=O)c2ccc(Cl)c(COc3cccc4c(cc(nc34)C(F)(F)F)n5ccnc5)c2Cl
CACTVS 3.385CNC(=O)[C@@H]1CCCN1[S](=O)(=O)c2ccc(Cl)c(COc3cccc4c(cc(nc34)C(F)(F)F)n5ccnc5)c2Cl
OpenEye OEToolkits 2.0.6CNC(=O)[C@@H]1CCCN1S(=O)(=O)c2ccc(c(c2Cl)COc3cccc4c3nc(cc4n5ccnc5)C(F)(F)F)Cl
FormulaC26 H22 Cl2 F3 N5 O4 S
Name(2~{S})-1-[2,4-bis(chloranyl)-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-~{N}-methyl-pyrrolidine-2-carboxamide
ChEMBLCHEMBL4787298
DrugBank
ZINC
PDB chain6q2w Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6q2w Discovery of novel quinoline sulphonamide derivatives as potent, selective and orally active ROR gamma inverse agonists.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		Q286 C320 H323 L324 M358 V361 L362 M365 F378 F388 C476 H479
Binding residue
(residue number reindexed from 1)		Q20 C54 H57 L58 M92 V95 L96 M99 F112 F122 C210 H213
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:6q2w, PDBe:6q2w, PDBj:6q2w
PDBsum6q2w
PubMed31101472
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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