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Structure of helicobacter pylori type II dehydroquinase inhibited by (2S)-2-perfluorobenzyl-3-dehydroquinic acid
Analyse Structure of helicobacter pylori type II dehydroquinase inhibited by… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4B6S
- Type
- protein
- Length
- 471 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-dehydroquinate dehydratase
- EC
- 4.2.1.10
- UniProt
- Q48255
- Ligands
- 2HN, PO4
- Pockets
- 4 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 3-dehydroquinate dehydratase (EC 4.2.1.10) | protein | 158 | 46% helix, 18% strand | Q48255 |
| C | 3-dehydroquinate dehydratase (EC 4.2.1.10) | protein | 155 | 45% helix, 18% strand | Q48255 |
Ligands and binding sites
- 2HN · (1R,2S,4S,5R)-2-(2,3,4,5,6-pentafluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid · ligand · 3 copies · chains A, C, B
- PO4 · Phosphate ion · ion · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 158 | 0.77 | 0.94 | 27 | 2HN |
| 2 | 147 | 0.75 | 0.93 | 23 | 2HN |
| 3 | 157 | 0.73 | 0.91 | 26 | 2HN |
| 4 | 196 | 0.55 | 0.79 | 29 | empty |
Interfaces
3 interfaces between chains.
- A–C · 726 Ų buried · 11 hydrogen bonds · protein-protein
- A–B · 656 Ų buried · 11 hydrogen bonds · protein-protein
- B–C · 645 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 4B6S · Structure of Helicobacter pylori Type II Dehydroquinase inhibited by… · 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 B 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 Q48255
- Elsewhere: RCSB PDB 4B6S · PDBe 4B6S · UniProt Q48255
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