MolNFT v1 · #24290 · protein
Type II 3-dehydroquinate dehydratase (dhqase) from actinobacillus pleuropneumoniae
1UQR: “Type II 3-dehydroquinate dehydratase (dhqase) from actinobacillus pleuropneumoniae”. X-ray diffraction, 1 ligand (SO4), 20 pockets (best druggability 0.69). MolNFT v1 #24290 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 1UQR
- Type
- protein
- Length
- 1,733 residues
- Chains
- 12
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-dehydroquinate dehydratase
- EC
- 4.2.1.10
- UniProt
- P43877
- Ligands
- SO4
- Pockets
- 20 · best druggability 0.69
Structure
x-ray diffraction · 8 distinct chains · 48% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, J | 3-dehydroquinate dehydratase (EC 4.2.1.10) | protein | 146 | 47% helix, 18% strand | P43877 |
| B, L | 3-dehydroquinate dehydratase (EC 4.2.1.10) | protein | 138 | 49% helix, 19% strand | P43877 |
| C, H | 3-dehydroquinate dehydratase (EC 4.2.1.10) | protein | 147 | 50% helix, 18% strand | P43877 |
| D, K | 3-dehydroquinate dehydratase (EC 4.2.1.10) | protein | 151 | 47% helix, 17% strand | P43877 |
| E | 3-dehydroquinate dehydratase (EC 4.2.1.10) | protein | 143 | 45% helix, 18% strand | P43877 |
| F | 3-dehydroquinate dehydratase (EC 4.2.1.10) | protein | 145 | 50% helix, 18% strand | P43877 |
| G | 3-dehydroquinate dehydratase (EC 4.2.1.10) | protein | 140 | 47% helix, 19% strand | P43877 |
| I | 3-dehydroquinate dehydratase (EC 4.2.1.10) | protein | 141 | 48% helix, 18% strand | P43877 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 31 copies · chains A, B, C, D, E, F, G, H, I, J, K, L
- TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · 4 copies · chains A, B, C, D, E, F, G, H, I, J, K, L
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 19 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 199 | 0.69 | 0.87 | 22 | SO4 |
| 2 | 187 | 0.67 | 0.86 | 21 | SO4 |
| 3 | 184 | 0.67 | 0.86 | 21 | SO4 |
| 4 | 204 | 0.67 | 0.86 | 23 | SO4 |
| 5 | 168 | 0.60 | 0.83 | 41 | empty |
Interfaces
18 interfaces between chains.
- G–J · 853 Ų buried · 16 hydrogen bonds · protein-protein
- A–D · 851 Ų buried · 16 hydrogen bonds · protein-protein
- F–I · 850 Ų buried · 17 hydrogen bonds · protein-protein
- E–K · 839 Ų buried · 17 hydrogen bonds · protein-protein
- C–L · 834 Ų buried · 17 hydrogen bonds · protein-protein
Compared structures
- 1UQR · Type II 3-dehydroquinate dehydratase (DHQase) from Actinobacillus pleuropneumoniae · the same entry in another collection · chain L against L, 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 P43877
- Elsewhere: RCSB PDB 1UQR · PDBe 1UQR · UniProt P43877
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