MolNFT v1 · #96355 · protein
Crystal structure of fosb from bacillus cereus with zinc and L- cysteine-fosfomycin ternary complex
4JH8 · Metallothiol transferase fosb: “Crystal structure of fosb from bacillus cereus with zinc and L- cysteine-fosfomycin ternary complex”. X-ray diffraction, 4 ligands (CYS, FCN, ZN), 3 pockets (best druggability 0.83). MolNFT v1 #96355…
- PDB
- 4JH8
- Type
- protein
- Length
- 276 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Metallothiol transferase fosb
- EC
- 2.5.1.-
- UniProt
- Q739M9
- Ligands
- CYS, FCN, ZN, MG
- Pockets
- 3 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 30% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Metallothiol transferase fosb (EC 2.5.1.-) | protein | 138 | 30% helix, 33% strand | Q739M9 |
Ligands and binding sites
- CYS · Cysteine · ligand · 4 copies · chains A, B
- FCN · Fosfomycin · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- GOL · Glycerol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 200 | 0.83 | 0.97 | 35 | empty |
| 2 | 125 | 0.48 | 0.79 | 26 | ZN, FCN, CYS |
| 3 | 113 | 0.46 | 0.79 | 26 | FCN, CYS |
Interfaces
1 interface between chains.
- A–B · 2996 Ų buried · 53 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 4JH8 · Crystal Structure of FosB from Bacillus cereus with Zinc and L-Cysteine-Fosfomycin… · the same entry in another collection · chain B against B, TM-score 1.00
- Q739M9 · AlphaFold monomer V2.0 prediction for metallothiol transferase fosb (Q739M9) · a predicted model of the same protein · chain B 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 Q739M9
- Elsewhere: RCSB PDB 4JH8 · PDBe 4JH8 · UniProt Q739M9
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