MolNFT v1 · #94369 · protein
Crystal structure of streptogramin group a antibiotic acetyltransferase vata from staphylococcus aureus in complex with acetyl coenzyme a
4HUR · Virginiamycin a acetyltransferase: “Crystal structure of streptogramin group a antibiotic acetyltransferase vata from staphylococcus aureus in…”. X-ray diffraction, 4 ligands (ACO, NA, SO4), 5 pockets (best druggability 0.75).…
- PDB
- 4HUR
- Type
- protein
- Length
- 632 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Virginiamycin a acetyltransferase
- EC
- 2.3.1.-
- UniProt
- P26839
- Ligands
- ACO, NA, SO4, CL
- Pockets
- 5 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 26% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Virginiamycin a acetyltransferase (EC 2.3.1.-) | protein | 211 | 27% helix, 20% strand | P26839 |
| C | Virginiamycin a acetyltransferase (EC 2.3.1.-) | protein | 210 | 26% helix, 20% strand | P26839 |
Ligands and binding sites
- ACO · Acetyl coenzyme *A · ligand · 3 copies · chains A, B, C
- NA · Sodium ion · metal · chains A, B, C
- SO4 · Sulfate ion · ion · 4 copies · chains A, C
- CL · Chloride ion · ion · 2 copies · chains B
- EDO · 1,2-ethanediol · additive · 26 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 | 565 | 0.75 | 0.82 | 63 | ACO |
| 2 | 622 | 0.74 | 0.80 | 66 | ACO, CL |
| 3 | 598 | 0.74 | 0.81 | 68 | ACO, EDO |
| 4 | 629 | 0.71 | 0.79 | 52 | EDO |
| 5 | 51 | 0.25 | 0.73 | 12 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1401 Ų buried · 14 hydrogen bonds · protein-protein
- A–C · 1381 Ų buried · 14 hydrogen bonds · protein-protein
- B–C · 1376 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 4HUR · Crystal structure of streptogramin group A antibiotic acetyltransferase VatA from… · the same entry in another collection · chain A against A, TM-score 1.00
- P26839 · AlphaFold monomer V2.0 prediction for virginiamycin a acetyltransferase (P26839) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P26839
- Elsewhere: RCSB PDB 4HUR · PDBe 4HUR · UniProt P26839
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