MolNFT v1 · #18410 · protein
High resolution structure of E28A mutant benzoylformate decarboxylase from pseudomonas putida
1PO7: “High resolution structure of E28A mutant benzoylformate decarboxylase from pseudomonas putida”. X-ray diffraction, 3 ligands (TZD, CA, MG), 3 pockets (best druggability 0.63). MolNFT v1 #18410 on GenesisL1: 3D structure, binding…
- PDB
- 1PO7
- Type
- protein
- Length
- 524 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Benzoylformate decarboxylase
- EC
- 4.1.1.7
- UniProt
- P20906
- Ligands
- TZD, CA, MG
- Pockets
- 3 · best druggability 0.63
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Benzoylformate decarboxylase (EC 4.1.1.7) | protein | 524 | 40% helix, 18% strand | P20906 |
Ligands and binding sites
- TZD · 2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2-oxo-2,3-dihydro-1,3-thiazol-5-yl}ethyl trihydrogen diphosphate · ligand · chains A
- CA · Calcium ion · metal · 3 copies · chains A
- MG · Magnesium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 422 | 0.63 | 0.77 | 59 | CA, TZD |
| 2 | 191 | 0.52 | 0.78 | 32 | empty |
| 3 | 50 | 0.29 | 0.76 | 17 | CA |
Compared structures
- 1PO7 · High resolution structure of E28A mutant benzoylformate decarboxylase from pseudomonas… · the same entry in another collection · chain A against A, TM-score 1.00
- P20906 · AlphaFold monomer V2.0 prediction for benzoylformate decarboxylase (P20906) · a predicted model of the same protein · 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 P20906
- Elsewhere: RCSB PDB 1PO7 · PDBe 1PO7 · UniProt P20906
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