MolNFT v1 · #77760 · protein
2.20 ångström resolution structure of 3-phosphoshikimate 1- carboxyvinyltransferase (aroa) from coxiella burnetii
3ROI · 3-phosphoshikimate 1-carboxyvinyltransferase: “2.20 ångström resolution structure of 3-phosphoshikimate 1- carboxyvinyltransferase (aroa) from coxiella…”. X-ray diffraction, 2 ligands (SO4, CL), 7 pockets (best druggability 0.80).…
- PDB
- 3ROI
- Type
- protein
- Length
- 863 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-phosphoshikimate 1-carboxyvinyltransferase
- EC
- 2.5.1.19
- UniProt
- Q83E11
- Ligands
- SO4, CL
- Pockets
- 7 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-phosphoshikimate 1-carboxyvinyltransferase (EC 2.5.1.19) | protein | 431 | 35% helix, 26% strand | Q83E11 |
| B | 3-phosphoshikimate 1-carboxyvinyltransferase (EC 2.5.1.19) | protein | 432 | 35% helix, 26% strand | Q83E11 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 926 | 0.80 | 0.82 | 108 | SO4 |
| 2 | 670 | 0.69 | 0.77 | 99 | SO4 |
| 3 | 105 | 0.53 | 0.83 | 22 | CL |
| 4 | 54 | 0.37 | 0.80 | 17 | SO4 |
| 5 | 84 | 0.36 | 0.76 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 945 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 3ROI · 2.20 Angstrom resolution structure of 3-phosphoshikimate 1-carboxyvinyltransferase (AroA)… · the same entry in another collection · chain A against A, TM-score 1.00
- Q83E11 · AlphaFold monomer V2.0 prediction for 3-phosphoshikimate 1-carboxyvinyltransferase… · a predicted model of the same protein · chain A against A, TM-score 0.79
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 Q83E11
- Elsewhere: RCSB PDB 3ROI · PDBe 3ROI · UniProt Q83E11
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