Research workbench
E. COLI dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 4-{2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl) SULFANYL]ETHYL}BENZENE-1-sulfonamide
Analyse E. COLI dihydropteroate synthase complexed with an 8-mercaptoguanine… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5U14
- Type
- protein
- Length
- 537 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydropteroate synthase
- EC
- 2.5.1.15
- UniProt
- P0AC14
- Ligands
- 7PV
- Pockets
- 4 · best druggability 0.68
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydropteroate synthase (EC 2.5.1.15) | protein | 273 | 46% helix, 16% strand | P0AC14 |
| B | Dihydropteroate synthase (EC 2.5.1.15) | protein | 264 | 49% helix, 17% strand | P0AC14 |
Ligands and binding sites
- 7PV · 4-{2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]ethyl}benzene-1-sulfonamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 328 | 0.68 | 0.83 | 42 | 7PV |
| 2 | 248 | 0.66 | 0.83 | 36 | 7PV |
| 3 | 90 | 0.40 | 0.78 | 19 | empty |
| 4 | 76 | 0.40 | 0.79 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 1315 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 5U14 · E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative… · the same entry in another collection · chain A against A, TM-score 1.00
- P0AC14 · AlphaFold monomer V2.0 prediction for dihydropteroate synthase (P0AC14) · a predicted model of the same protein · chain A against A, TM-score 0.97
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 P0AC14
- Elsewhere: RCSB PDB 5U14 · PDBe 5U14 · UniProt P0AC14
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