MolNFT v1 · #132305 · protein
Ground state model of human erythroid-specific 5'-aminolevulinate synthase, ALAS2 - sgc diamond xchem fragment screening
5QT3 · 5-aminolevulinate synthase, erythroid-specific…: “Ground state model of human erythroid-specific 5'-aminolevulinate synthase, ALAS2 - sgc diamond xchem…”. X-ray diffraction, 1 ligand (PLP), 10 pockets (best druggability 0.82).…
- PDB
- 5QT3
- Type
- protein
- Length
- 857 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 5-aminolevulinate synthase, erythroid-specific, mitochondrial
- EC
- 2.3.1.37
- UniProt
- P22557
- Ligands
- PLP
- Pockets
- 10 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | 5-aminolevulinate synthase, erythroid-specific, mitochondrial (EC 2.3.1.37) | protein | 428 | 44% helix, 15% strand | P22557 |
| A | 5-aminolevulinate synthase, erythroid-specific, mitochondrial (EC 2.3.1.37) | protein | 429 | 44% helix, 15% strand | P22557 |
Ligands and binding sites
- PLP · Pyridoxal-5'-phosphate · ligand · 2 copies · chains B, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 228 | 0.82 | 0.95 | 59 | PLP |
| 2 | 242 | 0.82 | 0.94 | 56 | PLP |
| 3 | 123 | 0.47 | 0.79 | 20 | empty |
| 4 | 83 | 0.46 | 0.81 | 19 | empty |
| 5 | 157 | 0.46 | 0.76 | 19 | empty |
Interfaces
1 interface between chains.
- B–A · 5102 Ų buried · 59 hydrogen bonds · protein-protein
Compared structures
- 5QT3 · Ground state model of human erythroid-specific 5'-aminolevulinate synthase, ALAS2 - SGC… · the same entry in another collection · chain B against B, TM-score 1.00
- P22557 · AlphaFold monomer V2.0 prediction for 5-aminolevulinate synthase, erythroid-specific… · a predicted model of the same protein · chain B against A, TM-score 0.94
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 P22557
- Elsewhere: RCSB PDB 5QT3 · PDBe 5QT3 · UniProt P22557
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