MolNFT v1 · #66274 · protein
Diisopropyl fluorophosphatase (dfpase), active site mutants
3HLI · Diisopropyl-fluorophosphatase: “Diisopropyl fluorophosphatase (dfpase), active site mutants”. X-ray diffraction, 1 ligand (CA), 7 pockets (best druggability 0.82). MolNFT v1 #66274 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3HLI
- Type
- protein
- Length
- 1,249 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Diisopropyl-fluorophosphatase
- EC
- 3.1.8.2
- UniProt
- Q7SIG4
- Ligands
- CA
- Pockets
- 7 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 1% helix, 52% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Diisopropyl-fluorophosphatase (EC 3.1.8.2) | protein | 313 | 1% helix, 51% strand | Q7SIG4 |
| B, C, D | Diisopropyl-fluorophosphatase (EC 3.1.8.2) | protein | 312 | 1% helix, 52% strand | Q7SIG4 |
Ligands and binding sites
- CA · Calcium ion · metal · 8 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1162 | 0.82 | 0.83 | 132 | empty |
| 2 | 765 | 0.76 | 0.81 | 93 | CA |
| 3 | 56 | 0.69 | 0.97 | 23 | CA |
| 4 | 119 | 0.64 | 0.88 | 38 | CA |
| 5 | 236 | 0.53 | 0.76 | 29 | empty |
Interfaces
4 interfaces between chains.
- B–C · 873 Ų buried · 13 hydrogen bonds · protein-protein
- A–B · 812 Ų buried · 14 hydrogen bonds · protein-protein
- A–D · 371 Ų buried · 4 hydrogen bonds · protein-protein
- B–D · 274 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 3HLI · diisopropyl fluorophosphatase (DFPase), active site mutants · the same entry in another collection · chain D against D, 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 3HLI · PDBe 3HLI · UniProt Q7SIG4
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