MolNFT v1 · #138243 · protein
Phosphotriesterase variant S2
5WCQ · Phosphotriesterase variant pte-R1: “Phosphotriesterase variant S2”. X-ray diffraction, 1 ligand (ZN), 7 pockets (best druggability 0.64). MolNFT v1 #138243 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5WCQ
- Type
- protein
- Length
- 643 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphotriesterase variant pte-R1
- UniProt
- A0A060GZX0
- Ligands
- ZN
- Pockets
- 7 · best druggability 0.64
Structure
x-ray diffraction · 2 distinct chains · 51% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphotriesterase variant pte-R1 | protein | 314 | 50% helix, 16% strand | A0A060GZX0 |
| G | Phosphotriesterase variant pte-R1 | protein | 329 | 51% helix, 15% strand | A0A060GZX0 |
Ligands and binding sites
- ZN · Zinc ion · metal · 4 copies · chains A, G
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 7 copies · chains A, G
- CAC · Cacodylate ion · additive · 2 copies · chains A, G
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 285 | 0.64 | 0.81 | 32 | ZN, CAC, MPD |
| 2 | 168 | 0.63 | 0.85 | 30 | empty |
| 3 | 267 | 0.54 | 0.76 | 27 | CAC, MPD |
| 4 | 78 | 0.37 | 0.77 | 15 | empty |
| 5 | 75 | 0.35 | 0.76 | 14 | empty |
Interfaces
1 interface between chains.
- A–G · 1426 Ų buried · 40 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (carboxylation).
Compared structures
- 5WCQ · Phosphotriesterase variant S2 · 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 A0A060GZX0
- Elsewhere: RCSB PDB 5WCQ · PDBe 5WCQ · UniProt A0A060GZX0
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