MolNFT v1 · #96351 · protein
Crystal structure of fosb from bacillus cereus with nickel and fosfomycin
4JH4 · Metallothiol transferase fosb: “Crystal structure of fosb from bacillus cereus with nickel and fosfomycin”. X-ray diffraction, 2 ligands (FCN, NI), 3 pockets (best druggability 0.83). MolNFT v1 #96351 on GenesisL1: 3D structure…
- PDB
- 4JH4
- 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
- FCN, NI
- 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
- FCN · Fosfomycin · ligand · 2 copies · chains A, B
- NI · Nickel (II) ion · metal · 2 copies · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 208 | 0.83 | 0.96 | 34 | empty |
| 2 | 125 | 0.50 | 0.80 | 28 | FCN |
| 3 | 108 | 0.48 | 0.80 | 26 | NI, FCN |
Interfaces
1 interface between chains.
- A–B · 3030 Ų buried · 54 hydrogen bonds · protein-protein
Compared structures
- 4JH4 · Crystal Structure of FosB from Bacillus cereus with Nickel and Fosfomycin · the same entry in another collection · chain A against A, 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 4JH4 · PDBe 4JH4 · UniProt Q739M9
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