MolNFT v1 · #95439 · protein
Crystal structure of carboxyvinyl-carboxyphosphonate phosphorylmutase from bacillus anthracis
4IQD: “Crystal structure of carboxyvinyl-carboxyphosphonate phosphorylmutase from bacillus anthracis”. X-ray diffraction, 1 ligand (PYR), 5 pockets (best druggability 0.70). MolNFT v1 #95439 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4IQD
- Type
- protein
- Length
- 579 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carboxyvinyl-carboxyphosphonate phosphorylmutase
- EC
- 4.1.3.30
- UniProt
- Q81QR8
- Ligands
- PYR
- Pockets
- 5 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 51% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carboxyvinyl-carboxyphosphonate phosphorylmutase (EC 4.1.3.30) | protein | 290 | 51% helix, 13% strand | Q81QR8 |
| B | Carboxyvinyl-carboxyphosphonate phosphorylmutase (EC 4.1.3.30) | protein | 289 | 52% helix, 13% strand | Q81QR8 |
Ligands and binding sites
- PYR · Pyruvic acid · ligand · 5 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 571 | 0.70 | 0.79 | 54 | PYR |
| 2 | 551 | 0.69 | 0.78 | 51 | PYR |
| 3 | 148 | 0.47 | 0.77 | 28 | PYR |
| 4 | 97 | 0.43 | 0.78 | 18 | empty |
| 5 | 86 | 0.33 | 0.74 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 3506 Ų buried · 28 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 modified (engineered).
Compared structures
- 4IQD · Crystal Structure of Carboxyvinyl-Carboxyphosphonate Phosphorylmutase from Bacillus… · 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 Q81QR8
- Elsewhere: RCSB PDB 4IQD · PDBe 4IQD · UniProt Q81QR8
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