Structure of PDB 5cpr Chain B Binding Site BS02

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 IDSAM
InChIInChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1
InChIKeyMEFKEPWMEQBLKI-FCKMPRQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 10.04[O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC15 H22 N6 O5 S
NameS-ADENOSYLMETHIONINE
ChEMBLCHEMBL1235831
DrugBank
ZINC
PDB chain5cpr Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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)		H98 Y203 S205 E206 G209 A210 F250 A269 F270 N272 H273 Y307 F312 C321
Binding residue
(residue number reindexed from 1)		H27 Y101 S103 E104 G107 A108 F148 A167 F168 N170 H171 Y205 F210 C219
Annotation score5
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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