MolNFT v1 · #88106 · protein
Structure of the mycobacterium tuberculosis type II dehydroquinase N12S mutant (crystal form 1)
4CKW · 3-dehydroquinate dehydratase: “Structure of the mycobacterium tuberculosis type II dehydroquinase N12S mutant (crystal form 1)”. X-ray diffraction, 6 pockets (best druggability 0.58). MolNFT v1 #88106 on GenesisL1: 3D structure…
- PDB
- 4CKW
- Type
- protein
- Length
- 464 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-dehydroquinate dehydratase
- EC
- 4.2.1.10
- UniProt
- P0A4Z6
- Pockets
- 6 · best druggability 0.58
Structure
x-ray diffraction · 4 distinct chains · 41% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-dehydroquinate dehydratase (EC 4.2.1.10) | protein | 115 | 38% helix, 22% strand | P0A4Z6 |
| B | 3-dehydroquinate dehydratase (EC 4.2.1.10) | protein | 116 | 40% helix, 22% strand | P0A4Z6 |
| C | 3-dehydroquinate dehydratase (EC 4.2.1.10) | protein | 115 | 43% helix, 22% strand | P0A4Z6 |
| D | 3-dehydroquinate dehydratase (EC 4.2.1.10) | protein | 118 | 42% helix, 21% strand | P0A4Z6 |
Ligands and binding sites
- GOL · Glycerol · additive · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 438 | 0.58 | 0.74 | 38 | empty |
| 2 | 131 | 0.41 | 0.75 | 34 | empty |
| 3 | 53 | 0.39 | 0.81 | 14 | empty |
| 4 | 100 | 0.35 | 0.74 | 22 | empty |
| 5 | 58 | 0.28 | 0.74 | 14 | empty |
Interfaces
5 interfaces between chains.
- B–D · 749 Ų buried · 17 hydrogen bonds · protein-protein
- A–C · 678 Ų buried · 12 hydrogen bonds · protein-protein
- A–B · 659 Ų buried · 8 hydrogen bonds · protein-protein
- B–C · 161 Ų buried · 1 hydrogen bond · protein-protein
- C–D · 85 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 4CKW · Structure of the Mycobacterium tuberculosis Type II Dehydroquinase N12S mutant (Crystal… · the same entry in another collection · chain A 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 P0A4Z6
- Elsewhere: RCSB PDB 4CKW · PDBe 4CKW · UniProt P0A4Z6
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