Research workbench
Dual inhibition of the essential protein kinases a and B in mycobacterium tuberculosis
Analyse Dual inhibition of the essential protein kinases a and B in mycobacterium… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6B2P
- Type
- protein
- Length
- 255 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase pknb
- EC
- 2.7.11.1
- UniProt
- P9WI80
- Ligands
- CJJ
- Pockets
- 1 · best druggability 0.63
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase pknb (EC 2.7.11.1) | protein | 255 | 41% helix, 22% strand | P9WI80 |
Ligands and binding sites
- CJJ · 5-{5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl) amino]pyrimidin-2-yl}thiophene-2-sulfonamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 315 | 0.63 | 0.79 | 36 | CJJ |
Compared structures
- 6B2P · Dual Inhibition of the Essential Protein Kinases A and B in Mycobacterium tuberculosis · the same entry in another collection · chain A against A, TM-score 1.00
- P9WI80 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein kinase pknb (P9WI80) · a predicted model of the same protein · chain A against A, TM-score 0.97
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 P9WI80
- Elsewhere: RCSB PDB 6B2P · PDBe 6B2P · UniProt P9WI80
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