Research workbench
Crystal structure of plasmodium falciparum hppk-dhps S436F/A437G/A613S triple mutant with sdx-dhp
Analyse Crystal structure of plasmodium falciparum hppk-dhps S436F/A437G/A613S triple… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6JWZ
- Type
- protein
- Length
- 1,115 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 7,8-dihydro-6-hydroxymethylpterin pyrophosphokinase- dihydropteroate synthase
- UniProt
- Q25704
- Ligands
- CKL, AMP, MG, CA, PO4
- Pockets
- 20 · best druggability 0.66
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 7,8-dihydro-6-hydroxymethylpterin pyrophosphokinase- dihydropteroate synthase | protein | 550 | 43% helix, 16% strand | Q25704 |
| B | 7,8-dihydro-6-hydroxymethylpterin pyrophosphokinase- dihydropteroate synthase | protein | 565 | 43% helix, 16% strand | Q25704 |
Ligands and binding sites
- CKL · 4-[(2-azanyl-4-oxidanylidene-7,8-dihydro-3~{H}-pteridin-6-yl)methylamino]-~{N}-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide · ligand · 2 copies · chains A, B
- AMP · Adenosine monophosphate · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- CA · Calcium ion · metal · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 2 copies · chains A, B
- ACT · Acetate ion · additive · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 282 | 0.66 | 0.82 | 33 | AMP, MG |
| 2 | 363 | 0.64 | 0.79 | 43 | CKL, PO4 |
| 3 | 325 | 0.63 | 0.79 | 35 | AMP, MG |
| 4 | 247 | 0.60 | 0.80 | 33 | CA |
| 5 | 295 | 0.60 | 0.79 | 44 | CKL, PO4 |
Interfaces
1 interface between chains.
- A–B · 1627 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 6JWZ · Crystal structure of Plasmodium falciparum HPPK-DHPS S436F/A437G/A613S triple mutant with… · 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 Q25704
- Elsewhere: RCSB PDB 6JWZ · PDBe 6JWZ · UniProt Q25704
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