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Crystal structure of Dot1L in complex with inhibitor CPD1 [N6-(2,6-dichlorophenyl)-N6-(pent-2-yn-1-yl)quinoline-4,6-diamine] and inhibitor CPD2 [(R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine]

X-ray diffraction
2.09Å resolution
PDB entry 5mw3 coloured by chain, front view.
PDB entry 5mw3 coloured by chain, side view.
PDB entry 5mw3 coloured by chain, top view.
Source organism: Homo sapiens
Assembly composition:
monomeric (preferred)
Entry contents: 1 distinct polypeptide molecule

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Assemblies

Assembly 1 (preferred)
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Assembly Name: Histone-lysine N-methyltransferase, H3 lysine-79 specific
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Multimeric state: monomeric
Accessible surface area: 16502.06 Å2
Buried surface area: 177.53 Å2
Dissociation area: 88.76 Å2
Dissociation energy (ΔGdiss): -2.1 kcal/mol
Dissociation entropy (TΔSdiss): 2.13 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-186244
Assembly 2
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Assembly Name: Histone-lysine N-methyltransferase, H3 lysine-79 specific
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Multimeric state: monomeric
Accessible surface area: 16064.34 Å2
Buried surface area: 0.0 Å2
Dissociation area: 0 Å2
Dissociation energy (ΔGdiss): 0 kcal/mol
Dissociation entropy (TΔSdiss): 0 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-186244

Macromolecules

Histone-lysine N-methyltransferase, H3 lysine-79 specific
Chains: A, B
Length: 334 amino acids
Theoretical weight: 38.46 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q8TEK3 (Residues: 2-332; Coverage: 22%)
Gene names: DOT1L, KIAA1814, KMT4
Pfam: Histone methylation protein DOT1
InterPro:
CATH:
Histone-lysine N-methyltransferase, H3 lysine-79 specific in PDB entry 5mw3, assembly 1, front view.
Histone-lysine N-methyltransferase, H3 lysine-79 specific in PDB entry 5mw3, assembly 1, side view.
Histone-lysine N-methyltransferase, H3 lysine-79 specific in PDB entry 5mw3, assembly 1, top view.
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