Structure of PDB 4zjw Chain A Binding Site BS01

Receptor Information
>4zjw Chain A (length=219) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMW
ERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCR
AYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEI
ALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLP
PKGKLRSLCSQHVERLQIF
Ligand information
Ligand ID4P1
InChIInChI=1S/C24H19Cl2FN2O2/c1-28-23(30)16-7-9-18(25)17(13-16)14-8-10-21-15(12-14)4-3-11-29(21)24(31)22-19(26)5-2-6-20(22)27/h2,5-10,12-13H,3-4,11H2,1H3,(H,28,30)
InChIKeyNWECRSKQCPBSPW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(=O)(c1c(cccc1Cl)F)N2c3c(CCC2)cc(cc3)c4cc(ccc4Cl)C(=O)NC
OpenEye OEToolkits 1.9.2CNC(=O)c1ccc(c(c1)c2ccc3c(c2)CCCN3C(=O)c4c(cccc4Cl)F)Cl
CACTVS 3.385CNC(=O)c1ccc(Cl)c(c1)c2ccc3N(CCCc3c2)C(=O)c4c(F)cccc4Cl
FormulaC24 H19 Cl2 F N2 O2
Name4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl]-N-methylbenzamide
ChEMBLCHEMBL3596600
DrugBank
ZINCZINC000141940296
PDB chain4zjw 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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PDB4zjw Discovery of biaryl carboxylamides as potent ROR gamma inverse agonists.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Q286 H323 M365 F378 E379 F388 I400 V480
Binding residue
(residue number reindexed from 1)		Q19 H56 M98 F111 E112 F121 I133 V213
Annotation score1
Binding affinityMOAD: ic50=0.1uM
PDBbind-CN: -logKd/Ki=6.66,IC50=0.22uM
BindingDB: IC50=100nM,EC50=200nM
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:4zjw, PDBe:4zjw, PDBj:4zjw
PDBsum4zjw
PubMed26048806
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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