MolNFT v1 · #67002 · protein
Calcium-dependent protein kinase 1 from toxoplasma gondii (TGCDPK1) in complex with bumped kinase inhibitor nm-PP1
3I7B · Calmodulin-domain protein kinase 1: “Calcium-dependent protein kinase 1 from toxoplasma gondii (TGCDPK1) in complex with bumped kinase inhibitor…”. X-ray diffraction, 1 ligand (BK1), 4 pockets (best druggability 0.85). MolNFT v1…
- PDB
- 3I7B
- Type
- protein
- Length
- 459 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
- Q9BJF5
- Ligands
- BK1
- Pockets
- 4 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 53% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Calmodulin-domain protein kinase 1 (EC 2.7.11.17) | protein | 459 | 53% helix, 13% strand | Q9BJF5 |
Ligands and binding sites
- BK1 · 1-(1-methylethyl)-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine · ligand · chains A
- EDO · 1,2-ethanediol · additive · 3 copies · chains A
- DMS · Dimethyl sulfoxide · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1030 | 0.85 | 0.85 | 109 | BK1, EDO |
| 2 | 83 | 0.44 | 0.80 | 16 | empty |
| 3 | 74 | 0.39 | 0.78 | 16 | empty |
| 4 | 56 | 0.27 | 0.73 | 12 | empty |
Compared structures
- 3I7B · Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with… · 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 Q9BJF5
- Elsewhere: RCSB PDB 3I7B · PDBe 3I7B · UniProt Q9BJF5
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