Structure of PDB 4zjr Chain C Binding Site BS01

Receptor Information
>4zjr Chain C (length=220) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSM
WEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLV
RMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFS
EDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSIL
AKLPPKGKLRSLCSQHVERL
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 C 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)		C320 H323 E379 F388 L391 C393 L396 I397 I400 F401 H479
Binding residue
(residue number reindexed from 1)		C57 H60 E116 F125 L128 C130 L133 I134 I137 F138 H216
Annotation score1
Binding affinityBindingDB: 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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