Structure of PDB 6boz Chain A Binding Site BS02

Receptor Information

>6boz Chain A (length=139) Species: 9606 (Homo sapiens)

RIDELIESGKEEGMKIDLIDGKGRGVIATKQFSRGDFVVEYHGDLIEITD
AKKREALYAQDPSTGCYMYYFQYLSKTYCVDATRETNRLGRLINHSKSGN
CQTKLHDIDGVPHLILIASRDIAAGEELLYDYGDRSKAS

Ligand information

• Ligand ID: E1J
• InChI: InChI=1S/C21H30N6O3/c1-3-19(28)23-8-6-9-24-20-15-13-17(29-2)18(30-12-7-22)14-16(15)25-21(26-20)27-10-4-5-11-27/h3,13-14H,1,4-12,22H2,2H3,(H,23,28)(H,24,25,26)
• InChIKey: WNUZMICKSFVTAC-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: COc1cc2c(NCCCNC(=O)C=C)nc(nc2cc1OCCN)N3CCCC3
  ACDLabs 12.01: c21c(cc(c(c1)OCCN)OC)c(NCCCNC([C@H]=C)=O)nc(n2)N3CCCC3
  OpenEye OEToolkits 2.0.6: COc1cc2c(cc1OCCN)nc(nc2NCCCNC(=O)C=C)N3CCCC3
• Formula: C21 H30 N6 O3
• Name: N-(3-{[7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)prop-2-enamide
• PDB chain: 6boz Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6boz The dynamic conformational landscape of the protein methyltransferase SETD8.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): E300 Q305 P307 C311
• Binding residue (residue number reindexed from 1): E55 Q60 P62 C66
• Annotation score: 1

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

External links

• PDB: RCSB:6boz, PDBe:6boz, PDBj:6boz
• PDBsum: 6boz
• PubMed: 31081496
• UniProt: Q9NQR1|KMT5A_HUMAN N-lysine methyltransferase KMT5A (Gene Name=KMT5A)