MolNFT v1 · #19253 · protein
Design, synthesis, and X-ray crystal structure of an enzyme bound bisubstrate hybrid inhibitor of adenylosuccinate synthetase
1QF4 · Protein (adenylosuccinate synthetase): “Design, synthesis, and X-ray crystal structure of an enzyme bound bisubstrate hybrid inhibitor of…”. X-ray diffraction, 4 ligands (GDP, RPD, MG), 3 pockets (best druggability 0.76). MolNFT v1…
- PDB
- 1QF4
- Type
- protein
- Length
- 431 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein (adenylosuccinate synthetase)
- EC
- 6.3.4.4
- UniProt
- P0A7D4
- Ligands
- GDP, RPD, MG, PO4
- Pockets
- 3 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Protein (adenylosuccinate synthetase) (EC 6.3.4.4) | protein | 431 | 38% helix, 19% strand | P0A7D4 |
Ligands and binding sites
- GDP · Guanosine-5'-diphosphate · ligand · chains A
- RPD · (C8-R)-hydantocidin 5'-phosphate · ligand · chains A
- MG · Magnesium ion · metal · chains A
- PO4 · Phosphate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 270 | 0.76 | 0.89 | 42 | PO4, RPD |
| 2 | 221 | 0.62 | 0.82 | 31 | GDP |
| 3 | 107 | 0.43 | 0.78 | 22 | empty |
Compared structures
- 1QF4 · Design, synthesis, and X-ray crystal structure of an enzyme bound bisubstrate hybrid… · the same entry in another collection · chain A against A, TM-score 1.00
- P0A7D4 · AlphaFold monomer V2.0 prediction for adenylosuccinate synthetase (P0A7D4) · a predicted model of the same protein · chain A 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 P0A7D4
- Elsewhere: RCSB PDB 1QF4 · PDBe 1QF4 · UniProt P0A7D4
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