Structure of PDB 6nwu Chain A Binding Site BS01

Receptor Information
>6nwu Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMW
EMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVR
MCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSE
DEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILA
KLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSGGGEKHK
ILHRLLQDS
Ligand information
Ligand IDL7J
InChIInChI=1S/C21H15Cl2F3N2O3S/c22-18-10-27-11-19(23)17(18)12-31-15-5-4-13-6-7-28(20(13)9-15)32(29,30)16-3-1-2-14(8-16)21(24,25)26/h1-5,8-11H,6-7,12H2
InChIKeyPXLLMOZEQWSZPR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385FC(F)(F)c1cccc(c1)[S](=O)(=O)N2CCc3ccc(OCc4c(Cl)cncc4Cl)cc23
ACDLabs 12.01c1(cc(ccc1)C(F)(F)F)S(N3CCc2ccc(cc23)OCc4c(cncc4Cl)Cl)(=O)=O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)S(=O)(=O)N2CCc3c2cc(cc3)OCc4c(cncc4Cl)Cl)C(F)(F)F
FormulaC21 H15 Cl2 F3 N2 O3 S
Name6-[(3,5-dichloropyridin-4-yl)methoxy]-1-{[3-(trifluoromethyl)phenyl]sulfonyl}-2,3-dihydro-1H-indole
ChEMBL
DrugBank
ZINC
PDB chain6nwu Chain A Residue 601 [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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PDB6nwu HDX-MS reveals structural determinants for ROR gamma hyperactivation by synthetic agonists.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		W317 C320 A321 H323 L324 V361 M365 V376 F378 F388 L391 C393 I397 H479 Y502
Binding residue
(residue number reindexed from 1)		W53 C56 A57 H59 L60 V97 M101 V112 F114 F124 L127 C129 I133 H215 Y238
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:6nwu, PDBe:6nwu, PDBj:6nwu
PDBsum6nwu
PubMed31172947
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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