Structure of PDB 4zjr Chain A Binding Site BS01

Receptor Information
>4zjr Chain A (length=217) 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
KLPPKGKLRSLCSQHVE
Ligand information
Ligand ID4P3
InChIInChI=1S/C23H16Cl2F4N2O3/c1-31(22(33)20-16(25)3-2-4-17(20)26)18-8-6-12(10-19(18)34-11-23(27,28)29)14-9-13(21(30)32)5-7-15(14)24/h2-10H,11H2,1H3,(H2,30,32)
InChIKeyNVMQCZDBIJGVBJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c1ccc(Cl)c(c1)c2ccc(c(c2)OCC(F)(F)F)N(C(c3c(cccc3F)Cl)=O)C)N
CACTVS 3.385CN(C(=O)c1c(F)cccc1Cl)c2ccc(cc2OCC(F)(F)F)c3cc(ccc3Cl)C(N)=O
OpenEye OEToolkits 1.9.2CN(c1ccc(cc1OCC(F)(F)F)c2cc(ccc2Cl)C(=O)N)C(=O)c3c(cccc3Cl)F
FormulaC23 H16 Cl2 F4 N2 O3
Name6-chloro-4'-[(2-chloro-6-fluorobenzoyl)(methyl)amino]-3'-(2,2,2-trifluoroethoxy)biphenyl-3-carboxamide
ChEMBLCHEMBL3596631
DrugBank
ZINCZINC000211220630
PDB chain4zjr Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zjr Discovery of biaryl carboxylamides as potent ROR gamma inverse agonists.
Resolution2.702 Å
Binding residue
(original residue number in PDB)		W317 C320 H323 L324 M365 F378 E379 F388 I397 I400 F401
Binding residue
(residue number reindexed from 1)		W53 C56 H59 L60 M101 F114 E115 F124 I133 I136 F137
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.54,IC50=0.029uM
BindingDB: EC50=93nM,IC50=11nM
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:4zjr, PDBe:4zjr, PDBj:4zjr
PDBsum4zjr
PubMed26048806
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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