MolNFT v1 · #180120 · protein
Structure of a gnat superfamily PA3944 acetyltransferase in complex with accoa
7KPS · Acetyltransferase PA3944: “Structure of a gnat superfamily PA3944 acetyltransferase in complex with accoa”. X-ray diffraction, 2 ligands (COA, ACO), 2 pockets (best druggability 0.76). MolNFT v1 #180120 on GenesisL1: 3D structure…
- PDB
- 7KPS
- Type
- protein
- Length
- 369 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetyltransferase PA3944
- EC
- 2.3.1.-
- UniProt
- Q9HX72
- Ligands
- COA, ACO
- Pockets
- 2 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetyltransferase PA3944 (EC 2.3.1.-) | protein | 184 | 35% helix, 25% strand | Q9HX72 |
| B | Acetyltransferase PA3944 (EC 2.3.1.-) | protein | 185 | 35% helix, 25% strand | Q9HX72 |
Ligands and binding sites
- COA · Coenzyme A · ligand · chains A, B
- ACO · Acetyl coenzyme *A · ligand · chains A, B
- EDO · 1,2-ethanediol · additive · 4 copies · chains A, B
- TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains B
- PGE · Triethylene glycol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 751 | 0.76 | 0.81 | 64 | ACO, EDO |
| 2 | 776 | 0.76 | 0.80 | 68 | COA |
Interfaces
1 interface between chains.
- A–B · 269 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (oxidation).
Compared structures
- 7KPS · Structure of a GNAT superfamily PA3944 acetyltransferase in complex with AcCoA · the same entry in another collection · chain A against A, TM-score 1.00
- Q9HX72 · AlphaFold monomer V2.0 prediction for acetyltransferase PA3944 (Q9HX72) · 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 Q9HX72
- Elsewhere: RCSB PDB 7KPS · PDBe 7KPS · UniProt Q9HX72
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