MolNFT v1 · #96128 · protein
Structural basis of a rationally rewired protein-protein interface (HK853MUTANT A268V, A271G, T275M, V294T and D297E and RR468MUTANT V13P, L14I, I17M and N21V)
4JAS · Histidine kinase: “Structural basis of a rationally rewired protein-protein interface (HK853MUTANT A268V, A271G, T275M, V294T…”. X-ray diffraction, 2 ligands (ADP, MG), 4 pockets (best druggability 0.78). MolNFT v1 #96128 on…
- PDB
- 4JAS
- Type
- protein
- Length
- 358 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Histidine kinase; Response regulator
- EC
- 2.7.13.3
- UniProt
- Q9WZV7, Q9WYT9
- Ligands
- ADP, MG
- Pockets
- 4 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 46% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Histidine kinase (EC 2.7.13.3) | protein | 237 | 49% helix, 22% strand | Q9WZV7 |
| B | Response regulator | protein | 121 | 41% helix, 19% strand | Q9WYT9 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · chains A
- MG · Magnesium 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 799 | 0.78 | 0.82 | 71 | ADP, MG |
| 2 | 98 | 0.44 | 0.79 | 16 | empty |
| 3 | 60 | 0.40 | 0.80 | 16 | empty |
| 4 | 57 | 0.32 | 0.76 | 11 | empty |
Interfaces
1 interface between chains.
- A–B · 1417 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide, 1 modified (disulfide, nonstandard).
Compared structures
- 4JAS · Structural basis of a rationally rewired protein-protein interface (HK853mutant A268V… · 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 Q9WZV7
- Every structure of UniProt Q9WYT9
- Elsewhere: RCSB PDB 4JAS · PDBe 4JAS · UniProt Q9WZV7 · UniProt Q9WYT9
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