Structure of PDB 6x0p Chain A Binding Site BS02

Receptor Information

>6x0p Chain A (length=219) Species: 9606 (Homo sapiens)

GAMAGSYKKIRSNVYVDVKPLSGYEATTCNCKKPDDDTRKGCVDDCLNRM
IFAECSPNTCPCGEQCCNQRIQRHEWVQCLERFRAEEKGWGIRTKEPLKA
GQFIIEYLGEVVSEQEFRNRMIEQYHNHSDHYCLNLDSGMVIDSYRMGNE
ARFINHSCDPNCEMQKWSVNGVYRIGLYALKDMPAGTELTYDYNFHSFNV
EKAQLCKCGFEKCRGIIGG

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: 6x0p Chain A Residue 2302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6x0p Discovery of first-in-class inhibitors of ASH1L histone methyltransferase with anti-leukemic activity.
• Resolution: 1.69 Å
• Binding residue (original residue number in PDB): C2091 C2093 C2104 C2108
• Binding residue (residue number reindexed from 1): C29 C31 C42 C46
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Y2169 Y2255
• Catalytic site (residue number reindexed from 1): Y107 Y193
• Enzyme Commision number: 2.1.1.359: [histone H3]-lysine(36) N-trimethyltransferase.
  2.1.1.367: [histone H3]-lysine(9) N-methyltransferase.

Gene Ontology

Molecular Function

• GO:0042054 histone methyltransferase activity

Cellular Component

• GO:0005634 nucleus

External links

• PDB: RCSB:6x0p, PDBe:6x0p, PDBj:6x0p
• PDBsum: 6x0p
• PubMed: 33990599
• UniProt: Q9NR48|ASH1L_HUMAN Histone-lysine N-methyltransferase ASH1L (Gene Name=ASH1L)