Structure of PDB 3k5k Chain A Binding Site BS01

Receptor Information

>3k5k Chain A (length=272) Species: 9606 (Homo sapiens)

RTEKIICRDVARGYENVPIPCVNGVDGEPCPEDYKYISENCETSTMNIDR
NITHLQHCTCVDDCSSSNCLCGQLSIRCWYDKDGRLLQEFNKIEPPLIFE
CNQACSCWRNCKNRVVQSGIKVRLQLYRTAKMGWGVRALQTIPQGTFICE
YVGELISDAEADVREDDSYLFDLDNKEVYCIDARYYGNISRFINHLCDPN
IIPVRVFMLHQDLRFPRIAFFSSRDIRTGEELGFDYGDRFWDIKSKYFTC
QCGSEKCKHSAEAIALEQSRLA

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 3k5k Chain A Residue 1194

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3k5k Discovery of a 2,4-diamino-7-aminoalkoxyquinazoline as a potent and selective inhibitor of histone lysine methyltransferase G9a.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): C974 C987 C1017 C1021
• Binding residue (residue number reindexed from 1): C58 C71 C101 C105
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Y1067 Y1154
• Catalytic site (residue number reindexed from 1): Y151 Y236
• Enzyme Commision number: 2.1.1.-
  2.1.1.367: [histone H3]-lysine(9) N-methyltransferase.

Gene Ontology

Molecular Function

• GO:0002039 p53 binding
• GO:0008270 zinc ion binding
• GO:0016279 protein-lysine N-methyltransferase activity
• GO:0042054 histone methyltransferase activity

Cellular Component

• GO:0005634 nucleus

External links

• PDB: RCSB:3k5k, PDBe:3k5k, PDBj:3k5k
• PDBsum: 3k5k
• PubMed: 19891491
• UniProt: Q96KQ7|EHMT2_HUMAN Histone-lysine N-methyltransferase EHMT2 (Gene Name=EHMT2)