MolNFT v1 · #86414 · protein
Crystal structures of divalent metal dependent pyruvate aldolase (hpai), mutant D42A
4B5X · 4-hydroxy-2-oxo-heptane-1,7-dioate aldolase: “Crystal structures of divalent metal dependent pyruvate aldolase (hpai), mutant D42A”. X-ray diffraction, 1 ligand (PO4), 8 pockets (best druggability 0.59). MolNFT v1 #86414 on…
- PDB
- 4B5X
- Type
- protein
- Length
- 504 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 4-hydroxy-2-oxo-heptane-1,7-dioate aldolase
- EC
- 4.1.2.20
- UniProt
- B1IS70
- Ligands
- PO4
- Pockets
- 8 · best druggability 0.59
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 4-hydroxy-2-oxo-heptane-1,7-dioate aldolase (EC 4.1.2.20) | protein | 251 | 44% helix, 16% strand | B1IS70 |
| B | 4-hydroxy-2-oxo-heptane-1,7-dioate aldolase (EC 4.1.2.20) | protein | 253 | 46% helix, 16% strand | B1IS70 |
Ligands and binding sites
- PO4 · Phosphate ion · ion · 8 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 195 | 0.59 | 0.81 | 27 | GOL |
| 2 | 191 | 0.56 | 0.80 | 32 | GOL |
| 3 | 95 | 0.45 | 0.80 | 19 | empty |
| 4 | 92 | 0.43 | 0.79 | 20 | empty |
| 5 | 102 | 0.38 | 0.75 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 823 Ų buried · 18 hydrogen bonds · protein-protein
Compared structures
- 4B5X · Crystal structures of divalent metal dependent pyruvate aldolase (HpaI), mutant D42A · the same entry in another collection · chain A against A, TM-score 1.00
- B1IS70 · AlphaFold monomer V2.0 prediction for 4-hydroxy-2-oxo- heptane-1,7-dioate aldolase… · a predicted model of the same protein · chain A against A, TM-score 0.98
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 B1IS70
- Elsewhere: RCSB PDB 4B5X · PDBe 4B5X · UniProt B1IS70
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