Structure of PDB 4ryl Chain A Binding Site BS01

Receptor Information
>4ryl Chain A (length=300) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HYGIHEEMLKDKIRTESYRDFIYQNPHIFKDKVVLDVGCGTGILSMFAAK
AGAKKVLGVDQSEILYQAMDIIRLNKLEDTITLIKGKIEEVHLPVEKVDV
IISEWMGYFLLFESMLDSVLYAKNKYLAKGGSVYPDICTISLVAVSDVNK
HADRIAFWDDVYGFKMSCMKKAVIPEAVVEVLDPKTLISEPCGIKHIDCH
TTSISDLEFSSDFTLKITRTSMCTAIAGYFDIYFEKNCHNRVVFSTGPQS
TKTHWKQTVFLLEKPFSVKAGEALKGKVTVHKSLTVTLTLNNSTQTYGLQ
Ligand information
Ligand ID3ZG
InChIInChI=1S/C16H18N4O2/c21-15(20-7-1-2-8-20)11-18-16(22)19-14-4-3-13-10-17-6-5-12(13)9-14/h3-6,9-10H,1-2,7-8,11H2,(H2,18,19,22)
InChIKeyDMIDPTCQPIJYFE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2cnccc2cc1NC(=O)NCC(=O)N3CCCC3
CACTVS 3.385O=C(NCC(=O)N1CCCC1)Nc2ccc3cnccc3c2
ACDLabs 12.01O=C(N1CCCC1)CNC(=O)Nc3cc2ccncc2cc3
FormulaC16 H18 N4 O2
Name1-isoquinolin-6-yl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]urea
ChEMBLCHEMBL4072005
DrugBank
ZINCZINC000220951188
PDB chain4ryl 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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PDB4ryl A Potent, Selective and Cell-Active Allosteric Inhibitor of Protein Arginine Methyltransferase 3 (PRMT3).
Resolution2.1 Å
Binding residue
(original residue number in PDB)		K392 H393 R396 V420 E422 T466 A467
Binding residue
(residue number reindexed from 1)		K150 H151 R154 V178 E180 T224 A225
Annotation score1
Binding affinityMOAD: Kd=53nM
PDBbind-CN: -logKd/Ki=7.28,Kd=53nM
BindingDB: IC50=91nM,EC50=2000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D253 E346 E355 H496
Catalytic site (residue number reindexed from 1) D11 E104 E113 H254
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:4ryl, PDBe:4ryl, PDBj:4ryl
PDBsum4ryl
PubMed25728001
UniProtO60678|ANM3_HUMAN Protein arginine N-methyltransferase 3 (Gene Name=PRMT3)

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