MolNFT v1 · #96803 · protein
Crystal structure of the HIS70THR mutant of benzoylformate decarboxylase from pseudomonas putida
4JUB: “Crystal structure of the HIS70THR mutant of benzoylformate decarboxylase from pseudomonas putida”. X-ray diffraction, 3 ligands (TPP, CA, MG), 20 pockets (best druggability 0.89). MolNFT v1 #96803 on GenesisL1: 3D structure, binding…
- PDB
- 4JUB
- Type
- protein
- Length
- 2,096 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Benzoylformate decarboxylase
- EC
- 4.1.1.7
- UniProt
- P20906
- Ligands
- TPP, CA, MG
- Pockets
- 20 · best druggability 0.89
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Benzoylformate decarboxylase (EC 4.1.1.7) | protein | 524 | 39% helix, 19% strand | P20906 |
Ligands and binding sites
- TPP · Thiamine diphosphate · ligand · 4 copies · chains A, D, B, C
- CA · Calcium ion · metal · 4 copies · chains A, B, C, D
- MG · Magnesium ion · metal · 3 copies · chains A, D, B, C
- GOL · Glycerol · additive · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 15 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 739 | 0.89 | 0.94 | 123 | GOL |
| 2 | 653 | 0.88 | 0.93 | 96 | empty |
| 3 | 467 | 0.78 | 0.86 | 53 | CA, TPP |
| 4 | 535 | 0.78 | 0.84 | 68 | CA, TPP |
| 5 | 589 | 0.78 | 0.84 | 69 | TPP |
Interfaces
6 interfaces between chains.
- A–D · 3655 Ų buried · 30 hydrogen bonds · protein-protein
- B–C · 3614 Ų buried · 34 hydrogen bonds · protein-protein
- A–B · 1717 Ų buried · 36 hydrogen bonds · protein-protein
- C–D · 1707 Ų buried · 34 hydrogen bonds · protein-protein
- A–C · 556 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 4JUB · Crystal Structure of the His70Thr mutant of 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 4JUB · PDBe 4JUB · UniProt P20906
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