MolNFT v1 · #80568 · protein
Crystal structure of an enzyme redesigned through multiplayer online gaming: CE6
3U0S · Diisopropyl-fluorophosphatase: “Crystal structure of an enzyme redesigned through multiplayer online gaming: CE6”. X-ray diffraction, 2 ligands (NA, SO4), 5 pockets (best druggability 0.78). MolNFT v1 #80568 on GenesisL1: 3D…
- PDB
- 3U0S
- Type
- protein
- Length
- 654 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Diisopropyl-fluorophosphatase
- EC
- 3.1.8.2
- UniProt
- Q7SIG4
- Ligands
- NA, SO4
- Pockets
- 5 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 5% helix, 48% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Diisopropyl-fluorophosphatase (EC 3.1.8.2) | protein | 327 | 5% helix, 48% strand | Q7SIG4 |
Ligands and binding sites
- NA · Sodium ion · metal · 2 copies · chains B
- SO4 · Sulfate ion · ion · 6 copies · chains A, B
- GOL · Glycerol · additive · 6 copies · chains A, B
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 209 | 0.78 | 0.91 | 24 | EPE |
| 2 | 95 | 0.77 | 0.98 | 28 | empty |
| 3 | 93 | 0.76 | 0.98 | 27 | empty |
| 4 | 243 | 0.72 | 0.86 | 29 | EPE, GOL |
| 5 | 686 | 0.67 | 0.76 | 50 | GOL |
Interfaces
1 interface between chains.
- A–B · 511 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 3U0S · Crystal Structure of an Enzyme Redesigned Through Multiplayer Online Gaming: CE6 · 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 B against A, TM-score 0.95
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 3U0S · PDBe 3U0S · UniProt Q7SIG4
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