MolNFT v1 · #21614 · protein
Crystal structure of aspergillus nidulans 3-dehydroquinate synthase (andhqs) in complex with ZN2+ and NAD+, at 1.7D
1SG6 · Pentafunctional arom polypeptide: “Crystal structure of aspergillus nidulans 3-dehydroquinate synthase (andhqs) in complex with ZN2+ and NAD+…”. X-ray diffraction, 2 ligands (NAD, ZN), 4 pockets (best druggability 0.72). MolNFT v1…
- PDB
- 1SG6
- Type
- protein
- Length
- 755 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pentafunctional arom polypeptide
- EC
- 4.2.3.4
- UniProt
- P07547
- Ligands
- NAD, ZN
- Pockets
- 4 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 54% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Pentafunctional arom polypeptide (EC 4.2.3.4) | protein | 377 | 54% helix, 18% strand | P07547 |
| B | Pentafunctional arom polypeptide (EC 4.2.3.4) | protein | 378 | 53% helix, 17% strand | P07547 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 738 | 0.72 | 0.78 | 56 | NAD |
| 2 | 749 | 0.71 | 0.78 | 53 | NAD |
| 3 | 72 | 0.37 | 0.77 | 19 | empty |
| 4 | 52 | 0.28 | 0.74 | 15 | empty |
Compared structures
- 1SG6 · Crystal structure of Aspergillus nidulans 3-dehydroquinate synthase (AnDHQS) in complex… · the same entry in another collection · chain B against B, TM-score 1.00
- P07547 · AlphaFold monomer V2.0 prediction for pentafunctional arom polypeptide (P07547) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 P07547
- Elsewhere: RCSB PDB 1SG6 · PDBe 1SG6 · UniProt P07547
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