MolNFT v1 · #108512 · protein
Crystal structure of a cysteine desulfurase sufs from brucella suis bound to plp
4W91 · Aminotransferase: “Crystal structure of a cysteine desulfurase sufs from brucella suis bound to plp”. X-ray diffraction, 1 ligand (CL), 20 pockets (best druggability 0.80). MolNFT v1 #108512 on GenesisL1: 3D structure, binding sites…
- PDB
- 4W91
- Type
- protein
- Length
- 3,982 residues
- Chains
- 10
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aminotransferase
- UniProt
- D0BBJ1
- Ligands
- CL
- Pockets
- 20 · best druggability 0.80
Structure
x-ray diffraction · 6 distinct chains · 45% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, D, E, F | Aminotransferase | protein | 404 | 45% helix, 18% strand | D0BBJ1 |
| B | Aminotransferase | protein | 405 | 45% helix, 18% strand | D0BBJ1 |
| G | Aminotransferase | protein | 403 | 45% helix, 18% strand | D0BBJ1 |
| H | Aminotransferase | protein | 400 | 46% helix, 18% strand | D0BBJ1 |
| I | Aminotransferase | protein | 398 | 46% helix, 18% strand | D0BBJ1 |
| J | Aminotransferase | protein | 356 | 43% helix, 18% strand | D0BBJ1 |
Ligands and binding sites
- CL · Chloride ion · ion · 7 copies · chains A, B, C, D, E, H, I
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 17 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 638 | 0.80 | 0.85 | 63 | CL |
| 2 | 168 | 0.72 | 0.90 | 33 | empty |
| 3 | 90 | 0.66 | 0.91 | 21 | empty |
| 4 | 281 | 0.65 | 0.82 | 39 | empty |
| 5 | 233 | 0.64 | 0.83 | 40 | empty |
Interfaces
14 interfaces between chains.
- C–D · 3786 Ų buried · 75 hydrogen bonds · protein-protein
- E–F · 3743 Ų buried · 78 hydrogen bonds · protein-protein
- A–B · 3742 Ų buried · 77 hydrogen bonds · protein-protein
- G–H · 3600 Ų buried · 74 hydrogen bonds · protein-protein
- I–J · 3390 Ų buried · 63 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 10 modified (cofactor).
Compared structures
- 4W91 · Crystal structure of a cysteine desulfurase SufS from Brucella suis bound to PLP · 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 D0BBJ1
- Elsewhere: RCSB PDB 4W91 · PDBe 4W91 · UniProt D0BBJ1
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