MolNFT v1 · #27132 · protein
Crystal structure of staphlyococcus aureus 3-dehydroquinate synthase (dhqs) in complex with ZN2+, NAD+ and carbaphosphonate
1XAG: “Crystal structure of staphlyococcus aureus 3-dehydroquinate synthase (dhqs) in complex with ZN2+, NAD+ and…”. X-ray diffraction, 4 ligands (NAD, CRB, ZN), 1 pocket (best druggability 0.79). MolNFT v1 #27132 on GenesisL1: 3D…
- PDB
- 1XAG
- Type
- protein
- Length
- 353 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-dehydroquinate synthase
- EC
- 4.2.3.4
- UniProt
- Q6GGU4
- Ligands
- NAD, CRB, ZN, CL
- Pockets
- 1 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 53% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-dehydroquinate synthase (EC 4.2.3.4) | protein | 353 | 53% helix, 18% strand | Q6GGU4 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · chains A
- CRB · [1R-(1alpha,3beta,4alpha,5beta)]-5-(phosphonomethyl)-1,3,4-trihydroxycyclohexane-1-carboxylic acid · ligand · chains A
- ZN · Zinc ion · metal · chains A
- CL · Chloride ion · ion · 5 copies · 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 | 598 | 0.79 | 0.85 | 77 | ZN, NAD, CRB |
Compared structures
- 1XAG · Crystal structure of staphlyococcus aureus 3-dehydroquinate synthase (dhqs) in complex… · the same entry in another collection · chain A against A, TM-score 1.00
- Q6GGU4 · AlphaFold monomer V2.0 prediction for 3-dehydroquinate synthase (Q6GGU4) · a predicted model of the same protein · chain A 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 Q6GGU4
- Elsewhere: RCSB PDB 1XAG · PDBe 1XAG · UniProt Q6GGU4
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