MolNFT v1 · #101235 · protein
Crystal structure of B. anthracis dhps with compound 11: (E)-N-[4- (TRIFLUOROMETHYL)BENZYL]-1-[4-(TRIFLUOROMETHYL)PHENYL]METHANIMINE
4NL1 · Dihydropteroate synthase: “Crystal structure of B. anthracis dhps with compound 11: (E)-N-[4…”. X-ray diffraction, 2 ligands (Z13, SO4), 2 pockets (best druggability 0.42). MolNFT v1 #101235 on GenesisL1: 3D structure, binding sites…
- PDB
- 4NL1
- Type
- protein
- Length
- 535 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
- Z13, SO4
- Pockets
- 2 · best druggability 0.42
Structure
x-ray diffraction · 2 distinct chains · 48% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydropteroate synthase (EC 2.5.1.15) | protein | 273 | 47% helix, 15% strand | Q81VW8 |
| B | Dihydropteroate synthase (EC 2.5.1.15) | protein | 262 | 49% helix, 15% strand | Q81VW8 |
Ligands and binding sites
- Z13 · (E)-N-[4-(trifluoromethyl)benzyl]-1-[4-(trifluoromethyl)phenyl]methanimine · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 8 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 134 | 0.42 | 0.76 | 26 | SO4 |
| 2 | 58 | 0.39 | 0.80 | 16 | SO4 |
Interfaces
1 interface between chains.
- A–B · 327 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 4NL1 · Crystal structure of B. anthracis DHPS with compound 11… · 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 4NL1 · PDBe 4NL1 · UniProt Q81VW8
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.