MolNFT v1 · #66273 · protein
Diisopropyl fluorophosphatase (dfpase), active site mutants
3HLH · Diisopropyl-fluorophosphatase: “Diisopropyl fluorophosphatase (dfpase), active site mutants”. X-ray diffraction, 1 ligand (CA), 10 pockets (best druggability 0.82). MolNFT v1 #66273 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3HLH
- Type
- protein
- Length
- 1,248 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
- 10 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 1% helix, 52% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, 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
10 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1072 | 0.82 | 0.83 | 110 | empty |
| 2 | 67 | 0.73 | 0.98 | 25 | CA |
| 3 | 58 | 0.73 | 0.99 | 24 | CA |
| 4 | 727 | 0.72 | 0.78 | 80 | empty |
| 5 | 52 | 0.69 | 0.98 | 24 | CA |
Interfaces
4 interfaces between chains.
- A–B · 804 Ų buried · 13 hydrogen bonds · protein-protein
- B–C · 791 Ų buried · 12 hydrogen bonds · protein-protein
- A–D · 390 Ų buried · 5 hydrogen bonds · protein-protein
- B–D · 274 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 3HLH · 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 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 Q7SIG4
- Elsewhere: RCSB PDB 3HLH · PDBe 3HLH · UniProt Q7SIG4
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