MolNFT v1 · #105444 · protein
Crystal structure of spermidine N-acetyltransferase from vibrio cholerae in complex with acetyl-CoA
4R57 · Spermidine N1-acetyltransferase: “Crystal structure of spermidine N-acetyltransferase from vibrio cholerae in complex with acetyl-CoA”. X-ray diffraction, 1 ligand (ACO), 20 pockets (best druggability 0.82). MolNFT v1 #105444 on…
- PDB
- 4R57
- Type
- protein
- Length
- 2,033 residues
- Chains
- 12
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Spermidine N1-acetyltransferase
- UniProt
- Q9KL03
- Ligands
- ACO
- Pockets
- 20 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, E, G, K | Spermidine N1-acetyltransferase | protein | 170 | 37% helix, 35% strand | Q9KL03 |
| B, D, F, H, I, J, L | Spermidine N1-acetyltransferase | protein | 169 | 35% helix, 35% strand | Q9KL03 |
Ligands and binding sites
- ACO · Acetyl coenzyme *A · ligand · 12 copies · chains A, B, I, C, D, E, F, G, H, J, K, L
- PEG · Di(hydroxyethyl)ether · additive · 3 copies · chains A, C, G, F, H
- PG4 · Tetraethylene glycol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1050 | 0.82 | 0.83 | 115 | ACO |
| 2 | 932 | 0.80 | 0.82 | 94 | ACO |
| 3 | 604 | 0.80 | 0.85 | 95 | empty |
| 4 | 1130 | 0.79 | 0.81 | 99 | PEG, ACO |
| 5 | 1044 | 0.78 | 0.80 | 90 | empty |
Interfaces
29 interfaces between chains.
- E–F · 1023 Ų buried · 26 hydrogen bonds · protein-protein
- K–L · 1020 Ų buried · 24 hydrogen bonds · protein-protein
- C–D · 1011 Ų buried · 21 hydrogen bonds · protein-protein
- I–J · 994 Ų buried · 19 hydrogen bonds · protein-protein
- A–B · 992 Ų buried · 22 hydrogen bonds · protein-protein
Compared structures
- 4R57 · Crystal structure of spermidine N-acetyltransferase from Vibrio cholerae in complex with… · the same entry in another collection · chain L against L, 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 Q9KL03
- Elsewhere: RCSB PDB 4R57 · PDBe 4R57 · UniProt Q9KL03
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