MolNFT v1 · #144813 · protein
Crystal structure of the 3-dehydroquinate synthase (dhqs) domain of ARO1 from candida albicans SC5314 in complex with NADH
6C5C: “Crystal structure of the 3-dehydroquinate synthase (dhqs) domain of ARO1 from candida albicans SC5314 in…”. X-ray diffraction, 2 ligands (NAD, CL), 3 pockets (best druggability 0.78). MolNFT v1 #144813 on GenesisL1: 3D structure…
- PDB
- 6C5C
- Type
- protein
- Length
- 768 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
- Q5AME2
- Ligands
- NAD, CL
- Pockets
- 3 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 55% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-dehydroquinate synthase (EC 4.2.3.4) | protein | 385 | 56% helix, 19% strand | Q5AME2 |
| B | 3-dehydroquinate synthase (EC 4.2.3.4) | protein | 383 | 55% helix, 18% strand | Q5AME2 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · chains A, B
- EDO · 1,2-ethanediol · additive · 13 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1104 | 0.78 | 0.80 | 75 | NAD, EDO |
| 2 | 960 | 0.73 | 0.77 | 71 | NAD, EDO |
| 3 | 68 | 0.61 | 0.90 | 17 | CL |
Interfaces
1 interface between chains.
- A–B · 1185 Ų buried · 20 hydrogen bonds · protein-protein
Compared structures
- 6C5C · Crystal structure of the 3-dehydroquinate synthase (DHQS) domain of Aro1 from Candida… · the same entry in another collection · chain A against A, TM-score 1.00
- Q5AME2 · AlphaFold monomer V2.0 prediction for pentafunctional arom polypeptide (Q5AME2) · a predicted model of the same protein · chain A against A, TM-score 0.96
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 Q5AME2
- Elsewhere: RCSB PDB 6C5C · PDBe 6C5C · UniProt Q5AME2
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