MolNFT v1 · #57213 · protein
Crystal structure of histidine kinase thka (TM1359) in complex with response regulator protein trra (TM1360)
3A0R · Sensor protein: “Crystal structure of histidine kinase thka (TM1359) in complex with response regulator protein trra (TM1360)”. X-ray diffraction, 1 ligand (HG), 9 pockets (best druggability 0.71). MolNFT v1 #57213 on GenesisL1: 3D…
- PDB
- 3A0R
- Type
- protein
- Length
- 450 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sensor protein; Response regulator
- EC
- 2.7.13.3
- UniProt
- Q9X180, Q9X181
- Ligands
- HG
- Pockets
- 9 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Sensor protein (EC 2.7.13.3) | protein | 334 | 38% helix, 22% strand | Q9X180 |
| B | Response regulator | protein | 116 | 39% helix, 16% strand | Q9X181 |
Ligands and binding sites
- HG · Mercury (II) ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 646 | 0.71 | 0.78 | 68 | HG |
| 2 | 253 | 0.64 | 0.82 | 31 | empty |
| 3 | 234 | 0.59 | 0.80 | 26 | empty |
| 4 | 195 | 0.55 | 0.79 | 33 | empty |
| 5 | 62 | 0.54 | 0.88 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 866 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 modified (engineered).
Compared structures
- 3A0R · Crystal structure of histidine kinase ThkA (TM1359) in complex with response regulator… · 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 Q9X180
- Every structure of UniProt Q9X181
- Elsewhere: RCSB PDB 3A0R · PDBe 3A0R · UniProt Q9X180 · UniProt Q9X181
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