MolNFT v1 · #27134 · protein
Crystal structure of staphlyococcus aureus 3-dehydroquinate synthase (dhqs) in complex with ZN2+, NAD+ and carbaphosphonate
1XAI: “Crystal structure of staphlyococcus aureus 3-dehydroquinate synthase (dhqs) in complex with ZN2+, NAD+ and…”. X-ray diffraction, 2 ligands (CRB, ZN), 4 pockets (best druggability 0.78). MolNFT v1 #27134 on GenesisL1: 3D structure…
- PDB
- 1XAI
- Type
- protein
- Length
- 704 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-dehydroquinate synthase
- EC
- 4.2.3.4
- UniProt
- Q6GGU4
- Ligands
- CRB, ZN
- Pockets
- 4 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 3-dehydroquinate synthase (EC 4.2.3.4) | protein | 352 | 48% helix, 18% strand | Q6GGU4 |
Ligands and binding sites
- CRB · [1R-(1alpha,3beta,4alpha,5beta)]-5-(phosphonomethyl)-1,3,4-trihydroxycyclohexane-1-carboxylic acid · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 619 | 0.78 | 0.84 | 70 | CRB |
| 2 | 627 | 0.77 | 0.83 | 68 | CRB |
| 3 | 675 | 0.69 | 0.77 | 64 | empty |
| 4 | 54 | 0.28 | 0.74 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 2021 Ų buried · 30 hydrogen bonds · protein-protein
Compared structures
- 1XAI · 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 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 Q6GGU4
- Elsewhere: RCSB PDB 1XAI · PDBe 1XAI · UniProt Q6GGU4
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