Research workbench
Crystals structure of aspartate beta-semialdehyde dehydrogenase from streptococcus pneumoniae with NADP and aspartyl beta- difluorophosphonate
Analyse Crystals structure of aspartate beta-semialdehyde dehydrogenase from… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3Q11
- Type
- protein
- Length
- 715 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, P4F, NA
- Pockets
- 5 · best druggability 0.65
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 | 358 | 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 · 2 copies · chains A, B
- P4F · 5,5-difluoro-4-oxo-5-phosphono-D-norvaline · ligand · 2 copies · chains A, B
- NA · Sodium ion · metal · chains A
- EDO · 1,2-ethanediol · additive · 5 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 | 393 | 0.65 | 0.79 | 38 | P4F |
| 2 | 373 | 0.63 | 0.79 | 37 | P4F |
| 3 | 152 | 0.43 | 0.74 | 25 | EDO |
| 4 | 150 | 0.42 | 0.74 | 24 | EDO |
| 5 | 52 | 0.26 | 0.74 | 17 | NAP |
Interfaces
1 interface between chains.
- A–B · 2930 Ų buried · 63 hydrogen bonds · protein-protein
Compared structures
- 3Q11 · Crystals Structure of Aspartate beta-Semialdehyde Dehydrogenase from Streptococcus… · 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 3Q11 · PDBe 3Q11 · UniProt A5MTN0
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