MolNFT v1 · #123622 · protein
Structure of a gnat acetyltransferase SACOL1063 from staphylococcus aureus
5JQ4: “Structure of a gnat acetyltransferase SACOL1063 from staphylococcus aureus”. X-ray diffraction, 3 ligands (SCN, UNX, CL), 4 pockets (best druggability 0.58). MolNFT v1 #123622 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 5JQ4
- Type
- protein
- Length
- 288 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetyltransferase SACOL1063
- EC
- 2.3.1.-
- UniProt
- Q5HH30
- Ligands
- SCN, UNX, CL
- Pockets
- 4 · best druggability 0.58
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetyltransferase SACOL1063 (EC 2.3.1.-) | protein | 142 | 36% helix, 33% strand | Q5HH30 |
| B | Acetyltransferase SACOL1063 (EC 2.3.1.-) | protein | 146 | 32% helix, 29% strand | Q5HH30 |
Ligands and binding sites
- SCN · Thiocyanate ion · ion · 3 copies · chains A, B
- UNX · Unknown atom or ion · ion · 3 copies · chains B, A
- CL · Chloride ion · ion · chains A, B
- EDO · 1,2-ethanediol · additive · chains 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 340 | 0.58 | 0.76 | 28 | SCN |
| 2 | 63 | 0.44 | 0.83 | 16 | empty |
| 3 | 76 | 0.37 | 0.77 | 22 | CL |
| 4 | 77 | 0.35 | 0.76 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 830 Ų buried · 14 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 18 modified, 1 disulfide (engineered, disulfide).
Compared structures
- 5JQ4 · Structure of a GNAT acetyltransferase SACOL1063 from Staphylococcus aureus · 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 B against A, TM-score 0.88
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 5JQ4 · PDBe 5JQ4 · UniProt Q5HH30
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