MolNFT v1 · #137581 · protein
Crystal structure of the human CAMKK2B bound to a thiadiazinone benzamide inhibitor
5VT1 · CALCIUM/CALMODULIN-dependent protein kinase kinase 2: “Crystal structure of the human CAMKK2B bound to a thiadiazinone benzamide inhibitor”. X-ray diffraction, 2 ligands (9JS, MG), 2 pockets (best druggability 0.68). MolNFT v1…
- PDB
- 5VT1
- Type
- protein
- Length
- 265 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
- 9JS, MG
- Pockets
- 2 · 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 | 265 | 35% helix, 21% strand | Q96RR4 |
Ligands and binding sites
- 9JS · 4-({5-[(3-hydroxy-4-methylphenyl)amino]-4-oxo-4H-1,2,6-thiadiazin-3-yl}amino)benzamide · ligand · chains A
- MG · Magnesium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 221 | 0.68 | 0.85 | 28 | 9JS |
| 2 | 55 | 0.27 | 0.73 | 17 | empty |
Compared structures
- 5VT1 · Crystal Structure of the Human CAMKK2B bound to a thiadiazi benzamide inhibitor · 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 0.97
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 Q96RR4
- Elsewhere: RCSB PDB 5VT1 · PDBe 5VT1 · UniProt Q96RR4
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