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Crystal Structure of Burkholderia cenocepacia HldA in Complex with an ATP-competitive Inhibitor
Analyse Crystal Structure of Burkholderia cenocepacia HldA in Complex with an… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4E8Z
- Type
- protein
- Length
- 617 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 3.05
- Source
- Burkholderia cenocepacia
- Molecule
- D-beta-D-heptose 7-phosphate kinase
- UniProt
- B4EB35
- Ligands
- IHC, K
- Pockets
- 3 · best druggability 0.61
Structure
x-ray diffraction · resolution 3.05 · 2 distinct chains · 37% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | D-beta-D-heptose 7-phosphate kinase | protein | 308 | 37% helix, 30% strand | B4EB35 |
| B | D-beta-D-heptose 7-phosphate kinase | protein | 309 | 37% helix, 28% strand | B4EB35 |
Ligands and binding sites
- IHC · {[2-({[5-(2,6-dichlorophenyl)-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
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 355 | 0.61 | 0.78 | 48 | IHC |
| 2 | 320 | 0.58 | 0.77 | 45 | IHC |
| 3 | 76 | 0.39 | 0.78 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 672 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 4E8Z · 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 4E8Z · PDBe 4E8Z · UniProt B4EB35
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