MolNFT v1 · #24194 · protein
Deacetoxycephalosporin C synthase complexed with 2-oxoglutarate and ampicillin
1UNB · Deacetoxycephalosporin C synthetase: “Deacetoxycephalosporin C synthase complexed with 2-oxoglutarate and ampicillin”. X-ray diffraction, 3 ligands (AKG, PN1, FE2), 2 pockets (best druggability 0.64). MolNFT v1 #24194 on GenesisL1…
- PDB
- 1UNB
- Type
- protein
- Length
- 288 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Deacetoxycephalosporin C synthetase
- EC
- 1.14.20.1
- UniProt
- P18548
- Ligands
- AKG, PN1, FE2
- Pockets
- 2 · best druggability 0.64
Structure
x-ray diffraction · 1 distinct chain · 32% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Deacetoxycephalosporin C synthetase (EC 1.14.20.1) | protein | 288 | 32% helix, 25% strand | P18548 |
Ligands and binding sites
- AKG · 2-oxoglutaric acid · ligand · chains A
- PN1 · (2S,6R)-6-{[(2R)-2-amino-2-phenylethanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid · ligand · chains A
- FE2 · Fe (II) ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 109 | 0.64 | 0.88 | 23 | FE2, AKG, PN1 |
| 2 | 64 | 0.28 | 0.73 | 18 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 1UNB · Deacetoxycephalosporin C synthase complexed with 2-oxoglutarate and ampicillin · the same entry in another collection · chain A against A, TM-score 1.00
- P18548 · AlphaFold monomer V2.0 prediction for deacetoxycephalosporin C synthase (P18548) · a predicted model of the same protein · chain A against A, TM-score 0.90
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 P18548
- Elsewhere: RCSB PDB 1UNB · PDBe 1UNB · UniProt P18548
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