Structure of PDB 6fgq Chain A Binding Site BS01

Receptor Information
>6fgq Chain A (length=229) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKS
MWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVL
VRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHF
SEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSI
LAKLPPKGKLRSLCHVERLQIFQHLHPIV
Ligand information
Ligand IDD9N
InChIInChI=1S/C28H26N2O6S2/c1-3-38(33,34)23-12-8-19(9-13-23)15-25(31)30-26-16-22(18-37-26)24-5-4-14-29-27(24)36-17-20-6-10-21(11-7-20)28(32)35-2/h4-14,16,18H,3,15,17H2,1-2H3,(H,30,31)
InChIKeyQOZJVJXEWQEQGR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3cccnc3OCc4ccc(cc4)C(=O)OC
CACTVS 3.385CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4ccc(cc4)C(=O)OC)cc1
FormulaC28 H26 N2 O6 S2
Namemethyl 4-[[3-[5-[2-(4-ethylsulfonylphenyl)ethanoylamino]thiophen-3-yl]pyridin-2-yl]oxymethyl]benzoate
ChEMBLCHEMBL4168454
DrugBank
ZINC
PDB chain6fgq Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6fgq Potent and Orally Bioavailable Inverse Agonists of ROR gamma t Resulting from Structure-Based Design.
Resolution2.37 Å
Binding residue
(original residue number in PDB)		Q286 L287 H323 R364 M365 R367 A368 F377 F378 F388 L396 I397 I400 F401
Binding residue
(residue number reindexed from 1)		Q24 L25 H61 R102 M103 R105 A106 F115 F116 F126 L134 I135 I138 F139
Annotation score1
Binding affinityMOAD: ic50=0.014uM
PDBbind-CN: -logKd/Ki=7.85,IC50=0.014uM
BindingDB: IC50=21nM
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:6fgq, PDBe:6fgq, PDBj:6fgq
PDBsum6fgq
PubMed30095900
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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