MolNFT v1 · #75753 · protein
Crystals structure of aspartate beta-semialdehyde dehydrogenase from vibrio cholerae with NADP and product of S-carbamoyl-L-cysteine
3PZR · Aspartate-semialdehyde dehydrogenase: “Crystals structure of aspartate beta-semialdehyde dehydrogenase from vibrio cholerae with NADP and product of…”. X-ray diffraction, 3 ligands (CYS, NAP, NA), 3 pockets (best druggability 0.58).…
- PDB
- 3PZR
- Type
- protein
- Length
- 740 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aspartate-semialdehyde dehydrogenase
- EC
- 1.2.1.11
- UniProt
- Q9KQG2
- Ligands
- CYS, NAP, NA
- Pockets
- 3 · best druggability 0.58
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Aspartate-semialdehyde dehydrogenase (EC 1.2.1.11) | protein | 370 | 41% helix, 22% strand | Q9KQG2 |
Ligands and binding sites
- CYS · Cysteine · ligand · 2 copies · chains A, B
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- NA · Sodium ion · metal · 2 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 | 331 | 0.58 | 0.77 | 40 | CYS, NAP |
| 2 | 302 | 0.57 | 0.77 | 45 | CYS, NAP |
| 3 | 152 | 0.54 | 0.81 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 161 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 3PZR · Crystals structure of aspartate beta-Semialdehyde dehydrogenase from Vibrio Cholerae with… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9KQG2 · AlphaFold monomer V2.0 prediction for aspartate-semialdehyde dehydrogenase 1 (Q9KQG2) · a predicted model of the same protein · 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 Q9KQG2
- Elsewhere: RCSB PDB 3PZR · PDBe 3PZR · UniProt Q9KQG2
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