MolNFT v1 · #90092 · protein
Crystal structure of burkholderia cenocepacia hlda in complex with an ATP-competitive inhibitor
4E8W · D-beta-D-heptose 7-phosphate kinase: “Crystal structure of burkholderia cenocepacia hlda in complex with an ATP-competitive inhibitor”. X-ray diffraction, 2 ligands (IHA, K), 4 pockets (best druggability 0.71). MolNFT v1 #90092 on…
- PDB
- 4E8W
- Type
- protein
- Length
- 601 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- D-beta-D-heptose 7-phosphate kinase
- UniProt
- B4EB35
- Ligands
- IHA, K
- Pockets
- 4 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | D-beta-D-heptose 7-phosphate kinase | protein | 299 | 37% helix, 30% strand | B4EB35 |
| B | D-beta-D-heptose 7-phosphate kinase | protein | 302 | 37% helix, 31% strand | B4EB35 |
Ligands and binding sites
- IHA · {[2-({[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-benzothiazol-5-yl]oxy}acetic acid · ligand · 2 copies · chains A, B
- K · Potassium ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 56 | 0.71 | 0.98 | 24 | empty |
| 2 | 308 | 0.57 | 0.76 | 45 | IHA |
| 3 | 297 | 0.53 | 0.75 | 42 | IHA |
| 4 | 113 | 0.41 | 0.76 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 645 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 4E8W · Crystal Structure of Burkholderia cenocepacia HldA in Complex with an ATP-competitive… · 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 B4EB35
- Elsewhere: RCSB PDB 4E8W · PDBe 4E8W · UniProt B4EB35
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.