MolNFT v1 · #32927 · protein
Type II dehydroquinase from H. pylori in complex with AH9095
2C4W · 3-dehydroquinate dehydratase: “Type II dehydroquinase from H. pylori in complex with AH9095”. X-ray diffraction, 1 ligand (GAJ), 2 pockets (best druggability 0.50). MolNFT v1 #32927 on GenesisL1: 3D structure, binding sites and…
- PDB
- 2C4W
- Type
- protein
- Length
- 168 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-dehydroquinate dehydratase
- EC
- 4.2.1.10
- UniProt
- Q48255
- Ligands
- GAJ
- Pockets
- 2 · best druggability 0.50
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-dehydroquinate dehydratase (EC 4.2.1.10) | protein | 168 | 48% helix, 18% strand | Q48255 |
Ligands and binding sites
- GAJ · N-tetrazol-5-yl 9-oxo-9H-xanthene-2 sulphonamide · ligand · chains A
- GOL · Glycerol · additive · 2 copies · chains A
- IMD · Imidazole · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 166 | 0.50 | 0.78 | 21 | GAJ, GOL |
| 2 | 51 | 0.25 | 0.73 | 17 | empty |
Compared structures
- 2C4W · Type II Dehydroquinase from H. pylori in complex with AH9095 · the same entry in another collection · chain A against A, TM-score 1.00
- Q48255 · AlphaFold monomer V2.0 prediction for 3-dehydroquinate dehydratase (Q48255) · a predicted model of the same protein · chain A against A, TM-score 0.90
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 Q48255
- Elsewhere: RCSB PDB 2C4W · PDBe 2C4W · UniProt Q48255
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