MolNFT v1 · #117807 · protein
Ecmend-thdp-MN2+ complex soaked with 2-ketoglutarate for 2 min and isochorismate for 13 min
5EJ9 · 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1…: “Ecmend-thdp-MN2+ complex soaked with 2-ketoglutarate for 2 min and isochorismate for 13 min”. X-ray diffraction, 2 ligands (TPP, MN), 20 pockets (best druggability 0.87). MolNFT…
- PDB
- 5EJ9
- Type
- protein
- Length
- 4,448 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1- carboxylate synthase
- EC
- 2.2.1.9
- UniProt
- P17109
- Ligands
- TPP, MN
- Pockets
- 20 · best druggability 0.87
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F, G, H | 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1- carboxylate synthase (EC 2.2.1.9) | protein | 556 | 41% helix, 16% strand | P17109 |
Ligands and binding sites
- TPP · Thiamine diphosphate · ligand · 8 copies · chains A, B, C, D, E, F, G, H
- MN · Manganese (II) ion · metal · 8 copies · chains A, B, C, D, E, F, G, H
- GOL · Glycerol · additive · 8 copies · chains A, B, C, D, E, F, G, H
- FMT · Formic acid · additive · 8 copies · chains A, B, C, D, E, F, G, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 950 | 0.87 | 0.88 | 140 | FMT, TPP, MN |
| 2 | 579 | 0.85 | 0.90 | 94 | FMT, TPP |
| 3 | 570 | 0.84 | 0.90 | 98 | FMT, TPP, MN |
| 4 | 429 | 0.83 | 0.91 | 65 | TPP, FMT |
| 5 | 387 | 0.81 | 0.90 | 61 | TPP, MN, FMT |
Interfaces
15 interfaces between chains.
- E–F · 3523 Ų buried · 55 hydrogen bonds · protein-protein
- C–D · 3507 Ų buried · 55 hydrogen bonds · protein-protein
- A–B · 3506 Ų buried · 52 hydrogen bonds · protein-protein
- G–H · 3500 Ų buried · 56 hydrogen bonds · protein-protein
- E–G · 1529 Ų buried · 38 hydrogen bonds · protein-protein
Compared structures
- 5EJ9 · EcMenD-ThDP-Mn2+ complex soaked with 2-ketoglutarate for 2 min and isochorismate for 13… · the same entry in another collection · chain H against H, TM-score 1.00
- P17109 · AlphaFold monomer V2.0 prediction for 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-c… · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P17109
- Elsewhere: RCSB PDB 5EJ9 · PDBe 5EJ9 · UniProt P17109
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