MolNFT v1 · #138301 · protein
Crystal structure of fosfomycin resistance protein FOSA3 with inhibitor (ANY1) bound
5WEP: “Crystal structure of fosfomycin resistance protein FOSA3 with inhibitor (ANY1) bound”. X-ray diffraction, 2 ligands (A81, ZN), 4 pockets (best druggability 0.72). MolNFT v1 #138301 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5WEP
- Type
- protein
- Length
- 271 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- FOSA3
- UniProt
- D7UQM0
- Ligands
- A81, ZN
- Pockets
- 4 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 25% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | FOSA3 | protein | 138 | 25% helix, 34% strand | D7UQM0 |
| B | FOSA3 | protein | 133 | 26% helix, 35% strand | D7UQM0 |
Ligands and binding sites
- A81 · 6,6'-(4-nitro-1H-pyrazole-3,5-diyl)bis(3-bromopyrazolo[1,5-a]pyrimidin-2(1H)-one) · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 62 | 0.72 | 0.97 | 25 | empty |
| 2 | 188 | 0.61 | 0.83 | 23 | empty |
| 3 | 151 | 0.50 | 0.78 | 23 | ZN, A81 |
| 4 | 83 | 0.40 | 0.78 | 17 | A81, ZN |
Interfaces
1 interface between chains.
- A–B · 2581 Ų buried · 48 hydrogen bonds · protein-protein
Compared structures
- 5WEP · Crystal structure of fosfomycin resistance protein FosA3 with inhibitor (ANY1) bound · 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 D7UQM0
- Elsewhere: RCSB PDB 5WEP · PDBe 5WEP · UniProt D7UQM0
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