MolNFT v1 · #144345 · protein
Crystal structure of the human CAMKK2B in complex with crenolanib
6BQP · CALCIUM/CALMODULIN-dependent protein kinase kinase 2: “Crystal structure of the human CAMKK2B in complex with crenolanib”. X-ray diffraction, 1 ligand (6T2), 3 pockets (best druggability 0.68). MolNFT v1 #144345 on GenesisL1: 3D…
- PDB
- 6BQP
- Type
- protein
- Length
- 263 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- CALCIUM/CALMODULIN-dependent protein kinase kinase 2
- EC
- 2.7.11.17
- UniProt
- Q96RR4
- Ligands
- 6T2
- Pockets
- 3 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 35% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | CALCIUM/CALMODULIN-dependent protein kinase kinase 2 (EC 2.7.11.17) | protein | 263 | 35% helix, 21% strand | Q96RR4 |
Ligands and binding sites
- 6T2 · 1-(2-{5-[(3-Methyloxetan-3-yl)methoxy]-1H-benzimidazol-1-yl}quinolin-8-yl)piperidin-4-amine · ligand · chains A
- EDO · 1,2-ethanediol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 187 | 0.68 | 0.86 | 28 | 6T2 |
| 2 | 68 | 0.34 | 0.76 | 22 | empty |
| 3 | 58 | 0.31 | 0.76 | 17 | empty |
Compared structures
- 6BQP · Crystal Structure of the Human CAMKK2B in complex with Crenolanib · the same entry in another collection · chain A against A, TM-score 1.00
- Q96RR4 · AlphaFold monomer V2.0 prediction for CALCIUM/CALMODULIN-dependent protein kinase kinase… · a predicted model of the same protein · chain A against A, TM-score 0.98
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 Q96RR4
- Elsewhere: RCSB PDB 6BQP · PDBe 6BQP · UniProt Q96RR4
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