MolNFT v1 · #144178 · protein
Mycobacterial sensor histidine kinase mprb
6BLK · Signal transduction histidine-protein KINASE/PHOSPHATASE…: “Mycobacterial sensor histidine kinase mprb”. X-ray diffraction, 2 ligands (ATP, MG), 7 pockets (best druggability 0.81). MolNFT v1 #144178 on GenesisL1: 3D structure…
- PDB
- 6BLK
- Type
- protein
- Length
- 613 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Signal transduction histidine-protein KINASE/PHOSPHATASE mprb
- EC
- 3.1.3.-
- UniProt
- K5BDW2
- Ligands
- ATP, MG
- Pockets
- 7 · best druggability 0.81
Structure
x-ray diffraction · 4 distinct chains · 31% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| C | Signal transduction histidine-protein KINASE/PHOSPHATASE mprb (EC 3.1.3.-) | protein | 158 | 29% helix, 31% strand | K5BDW2 |
| D | Signal transduction histidine-protein KINASE/PHOSPHATASE mprb (EC 3.1.3.-) | protein | 152 | 29% helix, 30% strand | K5BDW2 |
| A | Signal transduction histidine-protein KINASE/PHOSPHATASE mprb (EC 3.1.3.-) | protein | 149 | 33% helix, 32% strand | K5BDW2 |
| B | Signal transduction histidine-protein KINASE/PHOSPHATASE mprb (EC 3.1.3.-) | protein | 154 | 34% helix, 30% strand | K5BDW2 |
Ligands and binding sites
- ATP · Adenosine-5'-triphosphate · ligand · 4 copies · chains C, D, A, B
- MG · Magnesium ion · metal · 4 copies · chains C, D, A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 907 | 0.81 | 0.83 | 101 | ATP, MG |
| 2 | 226 | 0.75 | 0.89 | 36 | ATP, MG |
| 3 | 195 | 0.72 | 0.88 | 29 | ATP, MG |
| 4 | 204 | 0.68 | 0.86 | 31 | ATP, MG |
| 5 | 56 | 0.30 | 0.76 | 19 | empty |
Interfaces
5 interfaces between chains.
- A–B · 364 Ų buried · 3 hydrogen bonds · protein-protein
- D–A · 287 Ų buried · 1 hydrogen bond · protein-protein
- C–A · 271 Ų buried · 4 hydrogen bonds · protein-protein
- C–B · 217 Ų buried · 2 hydrogen bonds · protein-protein
- D–B · 180 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 6BLK · Mycobacterial sensor histidine kinase MprB · the same entry in another collection · chain C against C, 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 K5BDW2
- Elsewhere: RCSB PDB 6BLK · PDBe 6BLK · UniProt K5BDW2
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