MolNFT v1 · #123601 · protein
Structure of a gnat acetyltransferase SACOL1063 from staphylococcus aureus in complex with CoA
5JPH: “Structure of a gnat acetyltransferase SACOL1063 from staphylococcus aureus in complex with CoA”. X-ray diffraction, 2 ligands (COA, CL), 5 pockets (best druggability 0.68). MolNFT v1 #123601 on GenesisL1: 3D structure, binding sites…
- PDB
- 5JPH
- Type
- protein
- Length
- 430 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetyltransferase SACOL1063
- EC
- 2.3.1.-
- UniProt
- Q5HH30
- Ligands
- COA, CL
- Pockets
- 5 · best druggability 0.68
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 38% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetyltransferase SACOL1063 (EC 2.3.1.-) | protein | 142 | 35% helix, 38% strand | Q5HH30 |
| B, C | Acetyltransferase SACOL1063 (EC 2.3.1.-) | protein | 144 | 34% helix, 38% strand | Q5HH30 |
Ligands and binding sites
- COA · Coenzyme A · ligand · 6 copies · chains A, B, C
- CL · Chloride ion · ion · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 420 | 0.68 | 0.80 | 39 | COA |
| 2 | 412 | 0.68 | 0.80 | 42 | COA |
| 3 | 391 | 0.67 | 0.80 | 40 | COA |
| 4 | 55 | 0.65 | 0.94 | 14 | empty |
| 5 | 62 | 0.31 | 0.75 | 18 | empty |
Interfaces
2 interfaces between chains.
- B–C · 492 Ų buried · 5 hydrogen bonds · protein-protein
- A–B · 477 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 27 modified (engineered).
Compared structures
- 5JPH · Structure of a GNAT acetyltransferase SACOL1063 from Staphylococcus aureus in complex… · the same entry in another collection · chain A against A, TM-score 1.00
- Q5HH30 · AlphaFold monomer V2.0 prediction for acetyltransferase SACOL1063 (Q5HH30) · a predicted model of the same protein · chain A 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 Q5HH30
- Elsewhere: RCSB PDB 5JPH · PDBe 5JPH · UniProt Q5HH30
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