MolNFT v1 · #88487 · protein
Staphylococcus aureus 7,8-dihydro-6-hydroxymethylpterin- pyrophosphokinase in complex with ampcpp and an inhibitor
4CWB · 7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase: “Staphylococcus aureus 7,8-dihydro-6-hydroxymethylpterin- pyrophosphokinase in complex with ampcpp and an…”. X-ray diffraction, 4 ligands (APC, X6L, MG), 1 pocket (best…
- PDB
- 4CWB
- Type
- protein
- Length
- 159 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase
- EC
- 2.7.6.3
- UniProt
- C8MLE4
- Ligands
- APC, X6L, MG, NO3
- Pockets
- 1 · best druggability 0.64
Structure
x-ray diffraction · 1 distinct chain · 28% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase (EC 2.7.6.3) | protein | 159 | 28% helix, 30% strand | C8MLE4 |
Ligands and binding sites
- APC · Diphosphomethylphosphonic acid adenosyl ester · ligand · chains A
- X6L · 2-amino-8-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,9-dihydropurin-6-one · ligand · chains A
- MG · Magnesium ion · metal · 2 copies · chains A
- NO3 · Nitrate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 319 | 0.64 | 0.80 | 41 | MG, APC, X6L |
Compared structures
- 4CWB · Staphylococcus aureus 7,8-Dihydro-6-hydroxymethylpterin- pyrophosphokinase in complex… · the same entry in another collection · chain A against A, 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
- Every structure of UniProt C8MLE4
- Elsewhere: RCSB PDB 4CWB · PDBe 4CWB · UniProt C8MLE4
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