Structure of PDB 6esn Chain A Binding Site BS02

Receptor Information
>6esn 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 IDBWE
InChIInChI=1S/C24H22FN3O5S2/c1-4-35(31,32)18-7-5-16(6-8-18)22(27-14(2)29)24(30)28-21-11-17(13-34-21)19-9-15(12-26)10-20(25)23(19)33-3/h5-11,13,22H,4H2,1-3H3,(H,27,29)(H,28,30)/t22-/m1/s1
InChIKeyYOJMBDUWFJVSKK-JOCHJYFZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[S](=O)(=O)c1ccc(cc1)[C@@H](NC(C)=O)C(=O)Nc2scc(c2)c3cc(cc(F)c3OC)C#N
OpenEye OEToolkits 2.0.6CCS(=O)(=O)c1ccc(cc1)[C@H](C(=O)Nc2cc(cs2)c3cc(cc(c3OC)F)C#N)NC(=O)C
OpenEye OEToolkits 2.0.6CCS(=O)(=O)c1ccc(cc1)C(C(=O)Nc2cc(cs2)c3cc(cc(c3OC)F)C#N)NC(=O)C
CACTVS 3.385CC[S](=O)(=O)c1ccc(cc1)[CH](NC(C)=O)C(=O)Nc2scc(c2)c3cc(cc(F)c3OC)C#N
FormulaC24 H22 F N3 O5 S2
Name(2~{R})-2-acetamido-~{N}-[4-(5-cyano-3-fluoranyl-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide
ChEMBLCHEMBL4868619
DrugBank
ZINC
PDB chain6esn 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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PDB6esn Potent and Orally Bioavailable Inverse Agonists of ROR gamma t Resulting from Structure-Based Design.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		Q286 L287 H323 M365 R367 A368 V376 F377 F378 E379 F388 I400 F401 S404
Binding residue
(residue number reindexed from 1)		Q29 L30 H66 M108 R110 A111 V119 F120 F121 E122 F131 I143 F144 S147
Annotation score1
Binding affinityMOAD: ic50=0.009uM
PDBbind-CN: -logKd/Ki=8.05,IC50=0.009uM
BindingDB: IC50=63nM
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:6esn, PDBe:6esn, PDBj:6esn
PDBsum6esn
PubMed30095900
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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