MolNFT v1 · #49817 · protein
Crystal structure of aspartate semialdehyde dehydrogenase II complexed with asa from vibrio cholerae
2R00 · Aspartate-semialdehyde dehydrogenase: “Crystal structure of aspartate semialdehyde dehydrogenase II complexed with asa from vibrio cholerae”. X-ray diffraction, 1 ligand (OEG), 12 pockets (best druggability 0.81). MolNFT v1 #49817…
- PDB
- 2R00
- Type
- protein
- Length
- 944 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aspartate-semialdehyde dehydrogenase
- EC
- 1.2.1.11
- UniProt
- P23247
- Ligands
- OEG
- Pockets
- 12 · best druggability 0.81
Structure
x-ray diffraction · 3 distinct chains · 36% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aspartate-semialdehyde dehydrogenase (EC 1.2.1.11) | protein | 306 | 34% helix, 30% strand | P23247 |
| B | Aspartate-semialdehyde dehydrogenase (EC 1.2.1.11) | protein | 302 | 36% helix, 31% strand | P23247 |
| C | Aspartate-semialdehyde dehydrogenase (EC 1.2.1.11) | protein | 336 | 37% helix, 25% strand | P23247 |
Ligands and binding sites
- OEG · 2,2'-oxydiacetic acid · ligand · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 149 | 0.81 | 0.98 | 35 | empty |
| 2 | 763 | 0.80 | 0.84 | 83 | OEG |
| 3 | 286 | 0.72 | 0.86 | 51 | empty |
| 4 | 96 | 0.57 | 0.86 | 26 | empty |
| 5 | 111 | 0.56 | 0.84 | 29 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1927 Ų buried · 28 hydrogen bonds · protein-protein
- A–C · 1112 Ų buried · 10 hydrogen bonds · protein-protein
- B–C · 140 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 1 modified (nonstandard).
Compared structures
- 2R00 · crystal structure of aspartate semialdehyde dehydrogenase II complexed with ASA from… · the same entry in another collection · chain A against A, TM-score 1.00
- P23247 · AlphaFold monomer V2.0 prediction for aspartate-semialdehyde dehydrogenase 2 (P23247) · a predicted model of the same protein · chain C 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 P23247
- Elsewhere: RCSB PDB 2R00 · PDBe 2R00 · UniProt P23247
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