MolNFT v1 · #80851 · protein
The crystal structure of a possible phosphate ACETYL/BUTARYL transferase (from listeria monocytogenes egd-E) in complex with CoA.
3U9E: “The crystal structure of a possible phosphate ACETYL/BUTARYL transferase (from listeria monocytogenes egd-E)…”. X-ray diffraction, 3 ligands (COA, ARG, CL), 5 pockets (best druggability 0.72). MolNFT v1 #80851 on GenesisL1: 3D…
- PDB
- 3U9E
- Type
- protein
- Length
- 572 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Possible phosphate ACETYL/BUTARYL transferase
- UniProt
- Q8Y7B7
- Ligands
- COA, ARG, CL
- Pockets
- 5 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Possible phosphate ACETYL/BUTARYL transferase | protein | 284 | 40% helix, 20% strand | Q8Y7B7 |
| B | Possible phosphate ACETYL/BUTARYL transferase | protein | 288 | 38% helix, 19% strand | Q8Y7B7 |
Ligands and binding sites
- COA · Coenzyme A · ligand · 4 copies · chains A, B
- ARG · Arginine · ligand · chains A, B
- CL · Chloride ion · ion · chains A
- GOL · Glycerol · additive · 14 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 457 | 0.72 | 0.81 | 49 | COA, GOL |
| 2 | 454 | 0.71 | 0.81 | 44 | COA, ARG, GOL |
| 3 | 212 | 0.55 | 0.79 | 25 | GOL |
| 4 | 95 | 0.35 | 0.74 | 16 | empty |
| 5 | 70 | 0.33 | 0.75 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 1571 Ų buried · 16 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 7 modified (engineered).
Compared structures
- 3U9E · The crystal structure of a possible phosphate acetyl/butaryl transferase (from Listeria… · the same entry in another collection · chain A against A, TM-score 1.00
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 Q8Y7B7
- Elsewhere: RCSB PDB 3U9E · PDBe 3U9E · UniProt Q8Y7B7
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