Structure of PDB 6r7j Chain A Binding Site BS02

Receptor Information
>6r7j Chain A (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENLYFQGASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTG
YQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGA
MEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSL
SALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKT
HRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS
GG
Ligand information
Ligand IDJUN
InChIInChI=1S/C21H20F6N2O5S/c1-3-35(33,34)16-10-4-13(5-11-16)17(28-12(2)30)18(31)29-15-8-6-14(7-9-15)19(32,20(22,23)24)21(25,26)27/h4-11,17,32H,3H2,1-2H3,(H,28,30)(H,29,31)/t17-/m1/s1
InChIKeyHJJYGXDBXQAVQG-QGZVFWFLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[S](=O)(=O)c1ccc(cc1)[CH](NC(C)=O)C(=O)Nc2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7CCS(=O)(=O)c1ccc(cc1)C(C(=O)Nc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O)NC(=O)C
OpenEye OEToolkits 2.0.7CCS(=O)(=O)c1ccc(cc1)[C@H](C(=O)Nc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O)NC(=O)C
CACTVS 3.385CC[S](=O)(=O)c1ccc(cc1)[C@@H](NC(C)=O)C(=O)Nc2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F
FormulaC21 H20 F6 N2 O5 S
Name(2~{R})-2-acetamido-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]ethanamide
ChEMBLCHEMBL4562895
DrugBank
ZINC
PDB chain6r7j 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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PDB6r7j Discovery of Potent and Orally Bioavailable Inverse Agonists of the Retinoic Acid Receptor-Related Orphan Receptor C2.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		Q286 L287 H323 R364 M365 R367 A368 F377 F378 E379 F388
Binding residue
(residue number reindexed from 1)		Q29 L30 H66 R107 M108 R110 A111 F120 F121 E122 F131
Annotation score1
Binding affinityMOAD: ic50=0.00000001M
PDBbind-CN: -logKd/Ki=7.40,IC50=39.8nM
BindingDB: IC50=32nM
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:6r7j, PDBe:6r7j, PDBj:6r7j
PDBsum6r7j
PubMed31223457
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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