MolNFT v1 · #9722 · protein
Structure of the histidine kinase chea ATP-binding domain in complex with ATP analog adpcp and magnesium
1I58 · Chemotaxis protein chea: “Structure of the histidine kinase chea ATP-binding domain in complex with ATP analog adpcp and magnesium”. X-ray diffraction, 3 ligands (ACP, ADP, MG), 3 pockets (best druggability 0.68). MolNFT v1 #9722 on…
- PDB
- 1I58
- Type
- protein
- Length
- 364 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Chemotaxis protein chea
- EC
- 2.7.3.-
- UniProt
- Q56310
- Ligands
- ACP, ADP, MG
- Pockets
- 3 · best druggability 0.68
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Chemotaxis protein chea (EC 2.7.3.-) | protein | 189 | 46% helix, 24% strand | Q56310 |
| B | Chemotaxis protein chea (EC 2.7.3.-) | protein | 175 | 43% helix, 26% strand | Q56310 |
Ligands and binding sites
- ACP · Phosphomethylphosphonic acid adenylate ester · ligand · chains A
- ADP · Adenosine-5'-diphosphate · ligand · chains B
- MG · Magnesium ion · metal · chains A
- ACT · Acetate ion · additive · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 338 | 0.68 | 0.82 | 32 | ACT, MG, ACP |
| 2 | 235 | 0.63 | 0.81 | 25 | ACT, ADP |
| 3 | 316 | 0.54 | 0.75 | 49 | empty |
Interfaces
1 interface between chains.
- A–B · 715 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 1I58 · Structure of the histidine kinase chea ATP-binding domain in complex with ATP analog… · the same entry in another collection · chain A against A, TM-score 1.00
- Q56310 · AlphaFold monomer V2.0 prediction for chemotaxis protein chea (Q56310) · a predicted model of the same protein · chain B against A, TM-score 0.96
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 Q56310
- Elsewhere: RCSB PDB 1I58 · PDBe 1I58 · UniProt Q56310
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