MolNFT v1 · #72395 · protein
Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with compound 5
3N76: “Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with compound 5”. X-ray diffraction, 1 ligand (CA2), 1 pocket (best druggability 0.52). MolNFT v1 #72395 on GenesisL1: 3D structure…
- PDB
- 3N76
- Type
- protein
- Length
- 143 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
- P0A4Z6
- Ligands
- CA2
- Pockets
- 1 · best druggability 0.52
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-dehydroquinate dehydratase (EC 4.2.1.10) | protein | 143 | 48% helix, 19% strand | P0A4Z6 |
Ligands and binding sites
- CA2 · (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 103 | 0.52 | 0.83 | 20 | CA2 |
Compared structures
- 3N76 · Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in… · 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 3N76 · PDBe 3N76 · UniProt P0A4Z6
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