Structure of PDB 5t5g Chain A Binding Site BS01

Receptor Information
>5t5g Chain A (length=143) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKAELQSEERKRIDELIESGKEEGMKIDLIDGKGRGVIATKQFSRGDFVV
EYHGDLIEITDAKKREALYAQDPSTGCYMYYFQYLSKTYCVDATRETNRL
GRLINHSKSGNCQTKLHDIDGVPHLILIASRDIAAGEELLYDY
Ligand information
Ligand ID75P
InChIInChI=1S/C24H38N6O2/c1-31-21-17-19-20(18-22(21)32-16-9-25)27-24(30-14-7-8-15-30)28-23(19)26-10-3-2-4-11-29-12-5-6-13-29/h17-18H,2-16,25H2,1H3,(H,26,27,28)
InChIKeyUEDAXBZCRLISHC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c12cc(OCCN)c(OC)cc1c(nc(n2)N3CCCC3)NCCCCCN4CCCC4
OpenEye OEToolkits 2.0.5COc1cc2c(cc1OCCN)nc(nc2NCCCCCN3CCCC3)N4CCCC4
CACTVS 3.385COc1cc2c(NCCCCCN3CCCC3)nc(nc2cc1OCCN)N4CCCC4
FormulaC24 H38 N6 O2
Name7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)-N-[5-(pyrrolidin-1-yl)pentyl]quinazolin-4-amine
ChEMBLCHEMBL4793474
DrugBank
ZINCZINC000584905211
PDB chain5t5g Chain A Residue 407 [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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PDB5t5g Structure-Based Design of a Covalent Inhibitor of the SET Domain-Containing Protein 8 (SETD8) Lysine Methyltransferase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y286 C311 Y312 M313 R336 L337 N339 T348 Y375 Y377
Binding residue
(residue number reindexed from 1)		Y52 C77 Y78 M79 R102 L103 N105 T114 Y141 Y143
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.89,Kd=1.3uM
Enzymatic activity
Enzyme Commision number 2.1.1.-
2.1.1.361: [histone H4]-lysine(20) N-methyltransferase.
Gene Ontology
Molecular Function
GO:0042799 histone H4K20 methyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:5t5g, PDBe:5t5g, PDBj:5t5g
PDBsum5t5g
PubMed27804297
UniProtQ9NQR1|KMT5A_HUMAN N-lysine methyltransferase KMT5A (Gene Name=KMT5A)

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