Research workbench
Intracellular SER/THR protein kinase domain of mycobacterium tuberculosis pknb.
Analyse Intracellular SER/THR protein kinase domain of mycobacterium tuberculosis pknb. in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1MRU
- Type
- protein
- Length
- 540 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Probable SERINE/THREONINE-protein kinase pknb
- EC
- 2.7.1.-
- UniProt
- P0A5S4
- Ligands
- AGS, MG
- Pockets
- 4 · best druggability 0.63
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Probable SERINE/THREONINE-protein kinase pknb (EC 2.7.1.-) | protein | 269 | 36% helix, 22% strand | P0A5S4 |
| B | Probable SERINE/THREONINE-protein kinase pknb (EC 2.7.1.-) | protein | 271 | 37% helix, 21% strand | P0A5S4 |
Ligands and binding sites
- AGS · Phosphothiophosphoric acid-adenylate ester · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 4 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 418 | 0.63 | 0.77 | 54 | empty |
| 2 | 286 | 0.63 | 0.80 | 30 | MG, AGS |
| 3 | 279 | 0.60 | 0.79 | 32 | MG, AGS |
| 4 | 79 | 0.35 | 0.76 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 840 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 1MRU · Intracellular Ser/Thr protein kinase domain of Mycobacterium tuberculosis PknB. · 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 P0A5S4
- Elsewhere: RCSB PDB 1MRU · PDBe 1MRU · UniProt P0A5S4
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