MolNFT v1 · #80486 · protein
Dihydropteroate synthase in complex with dhp-stz
3TYE: “Dihydropteroate synthase in complex with dhp-stz”. X-ray diffraction, 4 ligands (XTZ, XHP, YTZ), 3 pockets (best druggability 0.49). MolNFT v1 #80486 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3TYE
- Type
- protein
- Length
- 526 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydropteroate synthase
- EC
- 2.5.1.15
- UniProt
- Q81VW8
- Ligands
- XTZ, XHP, YTZ, SO4
- Pockets
- 3 · best druggability 0.49
Structure
x-ray diffraction · 2 distinct chains · 48% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydropteroate synthase (EC 2.5.1.15) | protein | 267 | 48% helix, 16% strand | Q81VW8 |
| B | Dihydropteroate synthase (EC 2.5.1.15) | protein | 259 | 49% helix, 16% strand | Q81VW8 |
Ligands and binding sites
- XTZ · 4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl) methyl]amino}-N-(1,3-thiazol-2-yl)benzenesulfonamide · ligand · chains A
- XHP · 2-amino-6-methylidene-6,7-dihydropteridin-4(3H)-one · ligand · chains B
- YTZ · 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide · ligand · chains B
- SO4 · Sulfate ion · ion · 9 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 140 | 0.49 | 0.79 | 27 | XTZ, SO4 |
| 2 | 113 | 0.46 | 0.79 | 26 | XHP, SO4 |
| 3 | 50 | 0.28 | 0.74 | 11 | empty |
Interfaces
1 interface between chains.
- A–B · 372 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 3TYE · Dihydropteroate Synthase in complex with DHP-STZ · 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 Q81VW8
- Elsewhere: RCSB PDB 3TYE · PDBe 3TYE · UniProt Q81VW8
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