MolNFT v1 · #38393 · protein
Crystal structure of diisopropyl fluorophosphatase (dfpase), mutant D229N / N120D
2GVU · Phosphotriesterase: “Crystal structure of diisopropyl fluorophosphatase (dfpase), mutant D229N / N120D”. X-ray diffraction, 1 ligand (CA), 2 pockets (best druggability 0.70). MolNFT v1 #38393 on GenesisL1: 3D structure, binding…
- PDB
- 2GVU
- Type
- protein
- Length
- 312 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphotriesterase
- EC
- 3.1.8.2
- UniProt
- Q7SIG4
- Ligands
- CA
- Pockets
- 2 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 1% helix, 52% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphotriesterase (EC 3.1.8.2) | protein | 312 | 1% helix, 52% strand | Q7SIG4 |
Ligands and binding sites
- CA · Calcium ion · metal · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 58 | 0.70 | 0.98 | 23 | CA |
| 2 | 246 | 0.57 | 0.78 | 27 | empty |
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 2GVU · Crystal structure of diisopropyl fluorophosphatase (DFPase), mutant D229N / N120D · the same entry in another collection · chain A against A, TM-score 1.00
- Q7SIG4 · AlphaFold monomer V2.0 prediction for diisopropyl-fluorophosphatase (Q7SIG4) · a predicted model of the same protein · 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 Q7SIG4
- Elsewhere: RCSB PDB 2GVU · PDBe 2GVU · UniProt Q7SIG4
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