MolNFT v1 · #101131 · protein
Crystal structure of B. anthracis dhps with interfacial compound 4: 5- (trifluoromethyl)-1,2-benzoxazol-3-amine
4NHV · Dihydropteroate synthase: “Crystal structure of B. anthracis dhps with interfacial compound 4: 5…”. X-ray diffraction, 2 ligands (2O6, SO4), 3 pockets (best druggability 0.46). MolNFT v1 #101131 on GenesisL1: 3D structure, binding…
- PDB
- 4NHV
- Type
- protein
- Length
- 538 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
- 2O6, SO4
- Pockets
- 3 · best druggability 0.46
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 | 274 | 47% helix, 15% strand | Q81VW8 |
| B | Dihydropteroate synthase (EC 2.5.1.15) | protein | 264 | 48% helix, 15% strand | Q81VW8 |
Ligands and binding sites
- 2O6 · 5-(trifluoromethyl)-1,2-benzoxazol-3-amine · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 15 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 | 129 | 0.46 | 0.78 | 26 | SO4 |
| 2 | 70 | 0.40 | 0.79 | 16 | SO4 |
| 3 | 62 | 0.30 | 0.74 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 365 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 4NHV · Crystal structure of B. anthracis DHPS with interfacial compound 4… · 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 4NHV · PDBe 4NHV · UniProt Q81VW8
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