MolNFT v1 · #180158 · protein
Crystal structure of aldehyde dehydrogenase (chaldh) from cladosporium herbarum
7KQV: “Crystal structure of aldehyde dehydrogenase (chaldh) from cladosporium herbarum”. X-ray diffraction, 20 pockets (best druggability 0.82). MolNFT v1 #180158 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7KQV
- Type
- protein
- Length
- 1,777 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldehyde dehydrogenase
- EC
- 1.2.1.3
- UniProt
- P40108
- Pockets
- 20 · best druggability 0.82
Structure
x-ray diffraction · 4 distinct chains · 41% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aldehyde dehydrogenase (EC 1.2.1.3) | protein | 449 | 42% helix, 20% strand | P40108 |
| B | Aldehyde dehydrogenase (EC 1.2.1.3) | protein | 460 | 39% helix, 21% strand | P40108 |
| C | Aldehyde dehydrogenase (EC 1.2.1.3) | protein | 399 | 41% helix, 22% strand | P40108 |
| D | Aldehyde dehydrogenase (EC 1.2.1.3) | protein | 469 | 40% helix, 23% strand | P40108 |
Pockets
20 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 847 | 0.82 | 0.84 | 57 | empty |
| 2 | 1138 | 0.82 | 0.83 | 98 | empty |
| 3 | 793 | 0.79 | 0.82 | 83 | empty |
| 4 | 1085 | 0.78 | 0.80 | 90 | empty |
| 5 | 214 | 0.65 | 0.84 | 40 | empty |
Interfaces
5 interfaces between chains.
- A–D · 2602 Ų buried · 35 hydrogen bonds · protein-protein
- B–C · 2513 Ų buried · 45 hydrogen bonds · protein-protein
- A–B · 463 Ų buried · 4 hydrogen bonds · protein-protein
- C–D · 412 Ų buried · 4 hydrogen bonds · protein-protein
- B–D · 102 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 7KQV · Crystal Structure of aldehyde dehydrogenase (ChALDH) from Cladosporium herbarum · the same entry in another collection · chain D against D, TM-score 1.00
- P40108 · AlphaFold monomer V2.0 prediction for aldehyde dehydrogenase (P40108) · a predicted model of the same protein · chain D against A, TM-score 0.99
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 P40108
- Elsewhere: RCSB PDB 7KQV · PDBe 7KQV · UniProt P40108
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