MolNFT v1 · #107995 · protein
Burkholderia pseudomallei heptokinase WCBL,AMPPNP (ATP analogue) complex.
4UTG · Sugar kinase: “Burkholderia pseudomallei heptokinase WCBL,AMPPNP (ATP analogue) complex.”. X-ray diffraction, 3 ligands (ANP, MG, CL), 6 pockets (best druggability 0.75). MolNFT v1 #107995 on GenesisL1: 3D structure, binding sites…
- PDB
- 4UTG
- Type
- protein
- Length
- 690 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sugar kinase
- EC
- 2.7.1.167
- UniProt
- H7C745
- Ligands
- ANP, MG, CL
- Pockets
- 6 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Sugar kinase (EC 2.7.1.167) | protein | 345 | 43% helix, 24% strand | H7C745 |
Ligands and binding sites
- ANP · Phosphoaminophosphonic acid-adenylate ester · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- CL · Chloride ion · ion · 4 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 741 | 0.75 | 0.80 | 69 | empty |
| 2 | 388 | 0.70 | 0.82 | 57 | ANP, MG, CL |
| 3 | 230 | 0.66 | 0.84 | 40 | ANP, MG |
| 4 | 240 | 0.49 | 0.74 | 37 | empty |
| 5 | 67 | 0.44 | 0.82 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 1064 Ų buried · 17 hydrogen bonds · protein-protein
Compared structures
- 4UTG · Burkholderia pseudomallei heptokinase WcbL,AMPPNP (ATP analogue) complex. · 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 4UTG · PDBe 4UTG · UniProt H7C745
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