MolNFT v1 · #107967 · protein
Unravelling the B. pseudomallei heptokinase wcbl: from structure to drug discovery.
4USK · Putative sugar kinase: “Unravelling the B. pseudomallei heptokinase wcbl: from structure to drug discovery.”. X-ray diffraction, 1 ligand (CL), 5 pockets (best druggability 0.76). MolNFT v1 #107967 on GenesisL1: 3D structure…
- PDB
- 4USK
- Type
- protein
- Length
- 690 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative sugar kinase
- EC
- 2.7.1.167
- UniProt
- H7C745
- Ligands
- CL
- Pockets
- 5 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Putative sugar kinase (EC 2.7.1.167) | protein | 345 | 43% helix, 25% strand | H7C745 |
Ligands and binding sites
- CL · Chloride ion · ion · 10 copies · chains A, B
- DMS · Dimethyl sulfoxide · additive · 2 copies · chains A, B
- PGO · S-1,2-propanediol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 793 | 0.76 | 0.80 | 71 | empty |
| 2 | 386 | 0.69 | 0.82 | 59 | PGO, CL |
| 3 | 398 | 0.67 | 0.80 | 54 | CL |
| 4 | 197 | 0.45 | 0.74 | 34 | empty |
| 5 | 50 | 0.40 | 0.82 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1024 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 4USK · Unravelling the B. pseudomallei heptokinase WcbL: from Structure to Drug Discovery. · 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 H7C745
- Elsewhere: RCSB PDB 4USK · PDBe 4USK · UniProt H7C745
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