Structure of PDB 4qqn Chain A Binding Site BS01

Receptor Information
>4qqn Chain A (length=299) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YGIHEEMLKDKIRTESYRDFIYQNPHIFKDKVVLDVGCGTGILSMFAAKA
GAKKVLGVDQSEILYQAMDIIRLNKLEDTITLIKGKIEEVHLPVEKVDVI
ISEWMGYFLLFESMLDSVLYAKNKYLAKGGSVYPDICTISLVAVSDVNKH
ADRIAFWDDVYGFKMSCMKKAVIPEAVVEVLDPKTLISEPCGIKHIDCHT
TSISDLEFSSDFTLKITRTSMCTAIAGYFDIYFEKNCHNRVVFSTGPQST
KTHWKQTVFLLEKPFSVKAGEALKGKVTVHKNSLTVTLTLNNSTQTYGL
Ligand information
Ligand ID3BQ
InChIInChI=1S/C19H26N4O/c20-14-19(7-2-1-3-8-19)9-11-22-18(24)23-17-5-4-16-13-21-10-6-15(16)12-17/h4-6,10,12-13H,1-3,7-9,11,14,20H2,(H2,22,23,24)
InChIKeyNYAKHMNXWJGORW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2cnccc2cc1NC(=O)NCCC3(CCCCC3)CN
CACTVS 3.385NCC1(CCCCC1)CCNC(=O)Nc2ccc3cnccc3c2
ACDLabs 12.01O=C(NCCC1(CN)CCCCC1)Nc2ccc3c(c2)ccnc3
FormulaC19 H26 N4 O
Name1-{2-[1-(aminomethyl)cyclohexyl]ethyl}-3-isoquinolin-6-ylurea
ChEMBLCHEMBL4101037
DrugBank
ZINCZINC000098208424
PDB chain4qqn 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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PDB4qqn Discovery of Potent and Selective Allosteric Inhibitors of Protein Arginine Methyltransferase 3 (PRMT3).
Resolution2.08 Å
Binding residue
(original residue number in PDB)
K392 H393 R396 V420 E422 T466 A467
Binding residue
(residue number reindexed from 1)
K149 H150 R153 V177 E179 T223 A224
Annotation score1
Binding affinityBindingDB: IC50=291nM
Enzymatic activity
Catalytic site (original residue number in PDB) D253 E346 E355 H496
Catalytic site (residue number reindexed from 1) D10 E103 E112 H253
Enzyme Commision number 2.1.1.319: type I protein arginine methyltransferase.
Gene Ontology
Molecular Function
GO:0016274 protein-arginine N-methyltransferase activity
Biological Process
GO:0018216 peptidyl-arginine methylation

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Molecular Function

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Biological Process
External links
PDB RCSB:4qqn, PDBe:4qqn, PDBj:4qqn
PDBsum4qqn
PubMed29244490
UniProtO60678|ANM3_HUMAN Protein arginine N-methyltransferase 3 (Gene Name=PRMT3)

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