Research workbench
Activated calcium-dependent protein kinase 1 from cryptosporidium parvum (CPCDPK1) in complex with bumped kinase inhibitor rm-1-95
Analyse Activated calcium-dependent protein kinase 1 from cryptosporidium parvum… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3MWU
- Type
- protein
- Length
- 447 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Calmodulin-domain protein kinase 1
- EC
- 2.7.11.17
- UniProt
- A3FQ16
- Ligands
- BK3, CA
- Pockets
- 8 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 51% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Calmodulin-domain protein kinase 1 (EC 2.7.11.17) | protein | 447 | 51% helix, 11% strand | A3FQ16 |
Ligands and binding sites
- BK3 · 3-(naphthalen-1-ylmethyl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine · ligand · chains A
- CA · Calcium ion · metal · 4 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 122 | 0.76 | 0.94 | 21 | empty |
| 2 | 444 | 0.72 | 0.82 | 54 | BK3 |
| 3 | 198 | 0.70 | 0.87 | 34 | empty |
| 4 | 51 | 0.67 | 0.97 | 17 | empty |
| 5 | 401 | 0.59 | 0.75 | 49 | empty |
Compared structures
- 3MWU · Activated Calcium-Dependent Protein Kinase 1 from Cryptosporidium parvum (CpCDPK1) in… · 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 A3FQ16
- Elsewhere: RCSB PDB 3MWU · PDBe 3MWU · UniProt A3FQ16
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