MolNFT v1 · #180073 · protein
Dihydrodipicolinate synthase (dhdps) from C.JEJUNI, E88Q mutant with pyruvate bound in the active site
7KOC · 4-hydroxy-tetrahydrodipicolinate synthase: “Dihydrodipicolinate synthase (dhdps) from C.JEJUNI, E88Q mutant with pyruvate bound in the active site”. X-ray diffraction, 1 ligand (MG), 12 pockets (best druggability 0.75). MolNFT v1…
- PDB
- 7KOC
- Type
- protein
- Length
- 1,776 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 4-hydroxy-tetrahydrodipicolinate synthase
- EC
- 4.3.3.7
- UniProt
- Q9PPB4
- Ligands
- MG
- Pockets
- 12 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F | 4-hydroxy-tetrahydrodipicolinate synthase (EC 4.3.3.7) | protein | 296 | 48% helix, 14% strand | Q9PPB4 |
Ligands and binding sites
- MG · Magnesium ion · metal · 4 copies · chains A, D
- EDO · 1,2-ethanediol · additive · 6 copies · chains A, C, B, D, E
- PGE · Triethylene glycol · additive · 5 copies · chains A, B, C, D, F
- ACT · Acetate ion · additive · 4 copies · chains A, B, E, F
- PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 461 | 0.75 | 0.84 | 50 | empty |
| 2 | 429 | 0.74 | 0.84 | 57 | empty |
| 3 | 517 | 0.74 | 0.82 | 60 | EDO |
| 4 | 194 | 0.50 | 0.77 | 26 | ACT |
| 5 | 194 | 0.50 | 0.77 | 28 | empty |
Interfaces
5 interfaces between chains.
- A–C · 1457 Ų buried · 14 hydrogen bonds · protein-protein
- E–F · 1440 Ų buried · 14 hydrogen bonds · protein-protein
- B–D · 1377 Ų buried · 13 hydrogen bonds · protein-protein
- A–B · 1009 Ų buried · 12 hydrogen bonds · protein-protein
- C–D · 988 Ų buried · 12 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 modified (nonstandard).
Compared structures
- 7KOC · Dihydrodipicolinate synthase (DHDPS) from C.jejuni, E88Q mutant with pyruvate bound in… · the same entry in another collection · chain F against F, TM-score 1.00
- Q9PPB4 · AlphaFold monomer V2.0 prediction for 4-hydroxy- tetrahydrodipicolinate synthase (Q9PPB4) · a predicted model of the same protein · chain B 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 Q9PPB4
- Elsewhere: RCSB PDB 7KOC · PDBe 7KOC · UniProt Q9PPB4
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