MolNFT v1 · #112321 · protein
Crystal structure of aspartate semialdehyde dehydrogenase from trichophyton rubrum
4ZHS: “Crystal structure of aspartate semialdehyde dehydrogenase from trichophyton rubrum”. X-ray diffraction, 1 ligand (SO4), 14 pockets (best druggability 0.84). MolNFT v1 #112321 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 4ZHS
- Type
- protein
- Length
- 2,108 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aspartate semialdehyde dehydrogenase
- EC
- 1.2.1.11
- Ligands
- SO4
- Pockets
- 14 · best druggability 0.84
Structure
x-ray diffraction · 6 distinct chains · 32% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| D | Aspartate semialdehyde dehydrogenase (EC 1.2.1.11) | protein | 356 | 31% helix, 22% strand | — |
| C | Aspartate semialdehyde dehydrogenase (EC 1.2.1.11) | protein | 355 | 31% helix, 23% strand | — |
| B | Aspartate semialdehyde dehydrogenase (EC 1.2.1.11) | protein | 349 | 31% helix, 23% strand | — |
| E | Aspartate semialdehyde dehydrogenase (EC 1.2.1.11) | protein | 348 | 33% helix, 22% strand | — |
| A | Aspartate semialdehyde dehydrogenase (EC 1.2.1.11) | protein | 354 | 31% helix, 23% strand | — |
| F | Aspartate semialdehyde dehydrogenase (EC 1.2.1.11) | protein | 346 | 32% helix, 21% strand | — |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 6 copies · chains D, C, B, E, A, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 939 | 0.84 | 0.86 | 127 | SO4 |
| 2 | 1097 | 0.83 | 0.85 | 124 | SO4 |
| 3 | 125 | 0.79 | 0.96 | 16 | empty |
| 4 | 687 | 0.74 | 0.80 | 76 | SO4 |
| 5 | 589 | 0.73 | 0.81 | 73 | SO4 |
Interfaces
8 interfaces between chains.
- D–C · 1798 Ų buried · 32 hydrogen bonds · protein-protein
- B–A · 1772 Ų buried · 32 hydrogen bonds · protein-protein
- C–A · 736 Ų buried · 9 hydrogen bonds · protein-protein
- E–F · 713 Ų buried · 9 hydrogen bonds · protein-protein
- D–B · 660 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 54 modified (engineered).
Compared structures
- 4ZHS · Crystal Structure of Aspartate Semialdehyde Dehydrogenase from Trichophyton rubrum · the same entry in another collection · chain D against D, 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
- Elsewhere: RCSB PDB 4ZHS · PDBe 4ZHS
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