MolNFT v1 · #97467 · protein
Crystal structure of ssopox W263L
4KEV · Aryldialkylphosphatase: “Crystal structure of ssopox W263L”. X-ray diffraction, 2 ligands (FE2, CO), 11 pockets (best druggability 0.81). MolNFT v1 #97467 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4KEV
- Type
- protein
- Length
- 1,256 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aryldialkylphosphatase
- EC
- 3.1.8.1
- UniProt
- Q97VT7
- Ligands
- FE2, CO
- Pockets
- 11 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Aryldialkylphosphatase (EC 3.1.8.1) | protein | 314 | 43% helix, 14% strand | Q97VT7 |
Ligands and binding sites
- FE2 · Fe (II) ion · metal · 4 copies · chains A, B, C, D
- CO · Cobalt (II) ion · metal · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1109 | 0.81 | 0.82 | 107 | empty |
| 2 | 462 | 0.81 | 0.88 | 36 | empty |
| 3 | 597 | 0.77 | 0.83 | 78 | empty |
| 4 | 410 | 0.72 | 0.83 | 51 | empty |
| 5 | 413 | 0.63 | 0.77 | 32 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1806 Ų buried · 33 hydrogen bonds · protein-protein
- C–D · 1670 Ų buried · 28 hydrogen bonds · protein-protein
- A–C · 417 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (carboxylation).
Compared structures
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 Q97VT7
- Elsewhere: RCSB PDB 4KEV · PDBe 4KEV · UniProt Q97VT7
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