MolNFT v1 · #105421 · protein
Crystal structure of complex SP_ASADH with 3-carboxypropyl-phthalic acid and nicotinamide adenine dinucleotide phosphate
4R4J · Aspartate-semialdehyde dehydrogenase: “Crystal structure of complex SP_ASADH with 3-carboxypropyl-phthalic acid and nicotinamide adenine…”. X-ray diffraction, 3 ligands (NAP, 3JL, NA), 5 pockets (best druggability 0.66). MolNFT v1…
- PDB
- 4R4J
- Type
- protein
- Length
- 716 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
- A5MTN0
- Ligands
- NAP, 3JL, NA
- Pockets
- 5 · best druggability 0.66
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aspartate-semialdehyde dehydrogenase (EC 1.2.1.11) | protein | 359 | 34% helix, 23% strand | A5MTN0 |
| B | Aspartate-semialdehyde dehydrogenase (EC 1.2.1.11) | protein | 357 | 34% helix, 23% strand | A5MTN0 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 3 copies · chains A, B
- 3JL · 3-(3-carboxypropyl)benzene-1,2-dicarboxylic acid · ligand · 2 copies · chains A, B
- NA · Sodium ion · metal · 2 copies · chains A
- EDO · 1,2-ethanediol · additive · 6 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 387 | 0.66 | 0.80 | 38 | 3JL, NAP |
| 2 | 411 | 0.65 | 0.79 | 38 | 3JL, NAP |
| 3 | 143 | 0.42 | 0.74 | 21 | EDO |
| 4 | 92 | 0.39 | 0.76 | 14 | empty |
| 5 | 54 | 0.25 | 0.73 | 17 | NAP |
Interfaces
1 interface between chains.
- A–B · 2916 Ų buried · 64 hydrogen bonds · protein-protein
Compared structures
- 4R4J · Crystal structure of complex sp_ASADH with 3-carboxypropyl-phthalic acid and Nicotinamide… · the same entry in another collection · 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 A5MTN0
- Elsewhere: RCSB PDB 4R4J · PDBe 4R4J · UniProt A5MTN0
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