MolNFT v1 · #153112 · protein
Crystal structure of the human pcaf bromodomain in complex with compound 12
6J3O · Histone acetyltransferase KAT2B: “Crystal structure of the human pcaf bromodomain in complex with compound 12”. X-ray diffraction, 1 ligand (B4L), 4 pockets (best druggability 0.65). MolNFT v1 #153112 on GenesisL1: 3D structure…
- PDB
- 6J3O
- Type
- protein
- Length
- 211 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Histone acetyltransferase KAT2B
- EC
- 2.3.1.48, 2.3.1.57
- UniProt
- Q92831
- Ligands
- B4L
- Pockets
- 4 · best druggability 0.65
Structure
x-ray diffraction · 2 distinct chains · 64% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Histone acetyltransferase KAT2B (EC 2.3.1.48, 2.3.1.57) | protein | 106 | 66% helix, 0% strand | Q92831 |
| B | Histone acetyltransferase KAT2B (EC 2.3.1.48, 2.3.1.57) | protein | 105 | 63% helix, 0% strand | Q92831 |
Ligands and binding sites
- B4L · 3-methyl-2-[[(3~{R})-1-methylpiperidin-3-yl]amino]-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 405 | 0.65 | 0.78 | 44 | empty |
| 2 | 108 | 0.57 | 0.85 | 21 | B4L |
| 3 | 107 | 0.53 | 0.82 | 19 | B4L |
| 4 | 55 | 0.34 | 0.78 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 788 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 6J3O · Crystal structure of the human PCAF bromodomain in complex with compound 12 · the same entry in another collection · chain A against A, TM-score 1.00
- Q92831 · AlphaFold monomer V2.0 prediction for histone acetyltransferase KAT2B (Q92831) · a predicted model of the same protein · chain B against A, TM-score 0.98
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt Q92831
- Elsewhere: RCSB PDB 6J3O · PDBe 6J3O · UniProt Q92831
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.