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MolNFT v1 · #158253 · protein + DNA

Poised-state DOT1L bound to the H2B-ubiquitinated nucleosome

6NOG · Histone H3.2: “Poised-state DOT1L bound to the H2B-ubiquitinated nucleosome”. Electron microscopy, 20 pockets (best druggability 0.73). MolNFT v1 #158253 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB
6NOG
Type
protein + DNA
Length
1,416 residues
Chains
12
Method
electron microscopy
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Histone H3.2; Histone H4; Histone H2A type 1; Histone H2B 1.1; Ubiquitin; Histone-lysine…
EC
2.1.1.43
UniProt
P84233, P62799, P06897, P02281, J3QS39, Q8TEK3
Pockets
20 · best druggability 0.73

Structure

electron microscopy · 11 distinct chains · 54% helix, 9% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
A, EHistone H3.2protein9668% helix, 1% strandP84233
BHistone H4protein7859% helix, 4% strandP62799
FHistone H4protein8261% helix, 4% strandP62799
CHistone H2A type 1protein10455% helix, 5% strandP06897
GHistone H2A type 1protein10556% helix, 6% strandP06897
DHistone H2B 1.1protein9368% helix, 4% strandP02281
HHistone H2B 1.1protein9466% helix, 4% strandP02281
LUbiquitinprotein7426% helix, 34% strandJ3QS39
KHistone-lysine N-methyltransferase, H3 lysine-79 specific (EC 2.1.1.43)protein30244% helix, 15% strandQ8TEK3
I601 DNA strand 1dna146——
J601 DNA strand 2dna146——

Pockets

20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
19370.730.7770empty
22810.720.8729empty
32630.710.8637empty
42270.700.8743empty
52450.700.8638empty

Interfaces

40 interfaces between chains.

  • I–J · 6482 Ų buried · 499 hydrogen bonds · nucleic-nucleic
  • C–D · 2660 Ų buried · 17 hydrogen bonds · protein-protein
  • G–H · 2563 Ų buried · 12 hydrogen bonds · protein-protein
  • E–F · 2562 Ų buried · 11 hydrogen bonds · protein-protein
  • A–B · 2454 Ų buried · 8 hydrogen bonds · protein-protein

Compared structures

  • 6NOG · Poised-state Dot1L bound to the H2B-Ubiquitinated nucleosome · the same entry in another collection · chain J against J, TM-score 1.00

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