MolNFT v1 · #144209 · protein
Crystal structure of arabidopsis dehydroquinate dehydratase-shikimate dehydrogenase (T381G mutant) in complex with tartrate and shikimate
6BMQ · Bifunctional 3-dehydroquinate DEHYDRATASE/SHIKIMATE…: “Crystal structure of arabidopsis dehydroquinate dehydratase-shikimate dehydrogenase (T381G mutant) in complex…”. X-ray diffraction, 2 ligands (QIC, SO4), 4 pockets (best…
- PDB
- 6BMQ
- Type
- protein
- Length
- 498 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bifunctional 3-dehydroquinate DEHYDRATASE/SHIKIMATE dehydrogenase, chloroplastic
- EC
- 4.2.1.10, 1.1.1.25
- UniProt
- Q9SQT8
- Ligands
- QIC, SO4
- Pockets
- 4 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bifunctional 3-dehydroquinate DEHYDRATASE/SHIKIMATE dehydrogenase, chloroplastic (EC 4.2.1.10, 1.1.1.25) | protein | 498 | 40% helix, 20% strand | Q9SQT8 |
Ligands and binding sites
- QIC · (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid · ligand · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 331 | 0.78 | 0.89 | 48 | SO4, QIC |
| 2 | 61 | 0.61 | 0.92 | 18 | empty |
| 3 | 150 | 0.47 | 0.77 | 25 | empty |
| 4 | 70 | 0.44 | 0.81 | 16 | empty |
Compared structures
- 6BMQ · Crystal structure of Arabidopsis Dehydroquinate dehydratase-shikimate dehydrogenase… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9SQT8 · AlphaFold monomer V2.0 prediction for bifunctional 3-dehydroquinate DEHYDRATASE/SHIKIMATE… · a predicted model of the same protein · chain A against A, TM-score 0.98
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 Q9SQT8
- Elsewhere: RCSB PDB 6BMQ · PDBe 6BMQ · UniProt Q9SQT8
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