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Toxoplasma gondii CDPK1 in complex with inhibitor gxj-237

Analyse Toxoplasma gondii CDPK1 in complex with inhibitor gxj-237 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 5W80
Type: protein
Length: 453 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Calmodulin-domain protein kinase 1
UniProt: Q9BJF5
Ligands: 9XJ, CA
Pockets: 4 · best druggability 0.79

Structure

x-ray diffraction · 1 distinct chain · 54% helix, 12% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Calmodulin-domain protein kinase 1	protein	453	54% helix, 12% strand	Q9BJF5

Ligands and binding sites

9XJ · 3-(3-chlorophenoxy)-1-[(piperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine · ligand · chains A
CA · Calcium ion · metal · 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, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	726	0.79	0.83	86	empty
2	251	0.77	0.90	33	9XJ
3	63	0.66	0.94	15	empty
4	121	0.49	0.80	25	empty

Compared structures

5W80 · Toxoplasma Gondii CDPK1 in complex with inhibitor GXJ-237 · 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 5W80 · PDBe 5W80 · UniProt Q9BJF5

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