MolNFT v1 · #118835 · protein
Crystal structure of human pcaf bromodomain in complex with fragment MB360 (fragment 4)
5FE3 · Histone acetyltransferase KAT2B: “Crystal structure of human pcaf bromodomain in complex with fragment MB360 (fragment 4)”. X-ray diffraction, 1 ligand (5WX), 3 pockets (best druggability 0.67). MolNFT v1 #118835 on GenesisL1: 3D…
- PDB
- 5FE3
- Type
- protein
- Length
- 218 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Histone acetyltransferase KAT2B
- EC
- 2.3.1.48
- UniProt
- Q92831
- Ligands
- 5WX
- Pockets
- 3 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 68% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Histone acetyltransferase KAT2B (EC 2.3.1.48) | protein | 109 | 68% helix, 0% strand | Q92831 |
Ligands and binding sites
- 5WX · 4-methoxy-1,2-benzoxazol-3-amine · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 6 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 445 | 0.67 | 0.79 | 36 | empty |
| 2 | 124 | 0.54 | 0.82 | 19 | 5WX |
| 3 | 107 | 0.53 | 0.83 | 21 | 5WX |
Interfaces
1 interface between chains.
- A–B · 840 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 5FE3 · Crystal structure of human PCAF bromodomain in complex with fragment MB360 (fragment 4) · 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 A against A, TM-score 0.97
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 5FE3 · PDBe 5FE3 · UniProt Q92831
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