Structure of PDB 5ejv Chain A Binding Site BS02

Receptor Information
>5ejv Chain A (length=245) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKS
MWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVL
VRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHF
SEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSI
LAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS
Ligand information
Ligand ID444
InChIInChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
InChIKeySGIWFELWJPNFDH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(N(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)CC(F)(F)F)c2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)S(=O)(=O)[N@@](CC(F)(F)F)c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O
CACTVS 3.341OC(c1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 1.5.0c1ccc(cc1)S(=O)(=O)N(CC(F)(F)F)c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O
FormulaC17 H12 F9 N O3 S
NameN-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE
ChEMBLCHEMBL62136
DrugBankDB07080
ZINCZINC000001550221
PDB chain5ejv 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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PDB5ejv Discovery of biaryls as ROR gamma inverse agonists by using structure-based design.
Resolution2.58 Å
Binding residue
(original residue number in PDB)		W317 C320 A321 L324 M365 I397 I400 H479
Binding residue
(residue number reindexed from 1)		W55 C58 A59 L62 M103 I135 I138 H217
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.69,IC50=0.204uM
BindingDB: IC50=60nM,EC50=54nM,Ki=51nM
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:5ejv, PDBe:5ejv, PDBj:5ejv
PDBsum5ejv
PubMed27080181
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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