MolNFT v1 · #86066 · protein
Crystal structure of protein lysine acetyltransferase RV0998 in complex with acetyl CoA and camp
4AVC: “Crystal structure of protein lysine acetyltransferase RV0998 in complex with acetyl CoA and camp”. X-ray diffraction, 2 ligands (CMP, ACO), 9 pockets (best druggability 0.77). MolNFT v1 #86066 on GenesisL1: 3D structure, binding…
- PDB
- 4AVC
- Type
- protein
- Length
- 652 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Lysine acetyltransferase
- UniProt
- O05581
- Ligands
- CMP, ACO
- Pockets
- 9 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 34% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Lysine acetyltransferase | protein | 326 | 34% helix, 30% strand | O05581 |
Ligands and binding sites
- CMP · Adenosine-3',5'-cyclic-monophosphate · ligand · 2 copies · chains A, B
- ACO · Acetyl coenzyme *A · ligand · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 3 copies · chains A, B
- EDO · 1,2-ethanediol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 904 | 0.77 | 0.80 | 90 | EDO |
| 2 | 175 | 0.73 | 0.90 | 27 | empty |
| 3 | 163 | 0.70 | 0.89 | 25 | empty |
| 4 | 301 | 0.70 | 0.84 | 36 | ACO |
| 5 | 330 | 0.69 | 0.83 | 37 | ACO |
Interfaces
1 interface between chains.
- A–B · 530 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 22 modified (engineered).
Compared structures
- 4AVC · Crystal structure of protein lysine acetyltransferase Rv0998 in complex with acetyl CoA… · the same entry in another collection · chain A against A, TM-score 1.00
- O05581 · AlphaFold monomer V2.0 prediction for acetyltransferase pat (O05581) · a predicted model of the same protein · chain A against A, TM-score 0.95
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 O05581
- Elsewhere: RCSB PDB 4AVC · PDBe 4AVC · UniProt O05581
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