MolNFT v1 · #72566 · protein
Activated calcium-dependent protein kinase 1 from cryptosporidium parvum (CPCDPK1) in complex with bumped kinase inhibitor nm-PP1
3NCG · Calmodulin-domain protein kinase 1: “Activated calcium-dependent protein kinase 1 from cryptosporidium parvum (CPCDPK1) in complex with bumped…”. X-ray diffraction, 2 ligands (BK1, CA), 9 pockets (best druggability 0.78). MolNFT v1…
- PDB
- 3NCG
- Type
- protein
- Length
- 426 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
- BK1, CA
- Pockets
- 9 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 50% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Calmodulin-domain protein kinase 1 (EC 2.7.11.17) | protein | 426 | 50% helix, 12% strand | A3FQ16 |
Ligands and binding sites
- BK1 · 1-(1-methylethyl)-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine · ligand · chains A
- CA · Calcium ion · metal · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 329 | 0.78 | 0.89 | 64 | empty |
| 2 | 121 | 0.76 | 0.94 | 21 | empty |
| 3 | 327 | 0.67 | 0.81 | 46 | BK1 |
| 4 | 150 | 0.48 | 0.78 | 17 | empty |
| 5 | 166 | 0.44 | 0.75 | 22 | empty |
Compared structures
- 3NCG · 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 3NCG · PDBe 3NCG · UniProt A3FQ16
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