Structure of PDB 5cpr Chain B Binding Site BS03

Receptor Information
>5cpr Chain B (length=232) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSAKELCENDDLATSLVLDPYLGFQTHKMNRQEELKEVIERFKKDEHLEK
AFKCLTSGEWARHYFLNKNKMQEKLFKEHVFIYLRMFATDSGFEILPCNR
YSSEQNGAKIVATKEWKRNDKIELLVGCIAELSEIEENMLLRHGENDFSV
MYSTRKNCAQLWLGPAAFINHDCRPNCKFVSTGRDTACVKALRDIEPGEE
ISCYYGDGFFGENNEFCECYTCERRGTGAFKS
Ligand information
Ligand ID539
InChIInChI=1S/C18H16Cl2N4/c19-15-9-13-14(10-16(15)20)18(22-12-3-1-2-4-12)24-23-17(13)11-5-7-21-8-6-11/h5-10,12H,1-4H2,(H,22,24)
InChIKeyABGOSOMRWSYAOB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cnccc1c2c3cc(c(cc3c(nn2)NC4CCCC4)Cl)Cl
CACTVS 3.385Clc1cc2c(NC3CCCC3)nnc(c4ccncc4)c2cc1Cl
ACDLabs 12.01c3c2c(NC1CCCC1)nnc(c2cc(c3Cl)Cl)c4ccncc4
FormulaC18 H16 Cl2 N4
Name6,7-dichloro-N-cyclopentyl-4-(pyridin-4-yl)phthalazin-1-amine
ChEMBLCHEMBL4521971
DrugBank
ZINCZINC000521836458
PDB chain5cpr Chain B Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5cpr The SUV4-20 inhibitor A-196 verifies a role for epigenetics in genomic integrity.
Resolution2.22 Å
Binding residue
(original residue number in PDB)		G229 S251 V252 W264 A268 A269 F281 A289 Y307
Binding residue
(residue number reindexed from 1)		G127 S149 V150 W162 A166 A167 F179 A187 Y205
Annotation score1
Binding affinityMOAD: Kd=27.8nM
PDBbind-CN: -logKd/Ki=7.56,Kd=27.5nM
BindingDB: IC50=25nM
Enzymatic activity
Enzyme Commision number 2.1.1.361: [histone H4]-lysine(20) N-methyltransferase.
2.1.1.362: [histone H4]-N-methyl-L-lysine(20) N-methyltransferase.
Gene Ontology
Molecular Function
GO:0042799 histone H4K20 methyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:5cpr, PDBe:5cpr, PDBj:5cpr
PDBsum5cpr
PubMed28114273
UniProtQ4FZB7|KMT5B_HUMAN Histone-lysine N-methyltransferase KMT5B (Gene Name=KMT5B)

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