MolNFT v1 · #81880 · protein

Calcium-dependent protein kinase 1 from toxoplasma gondii (TGCDPK1) in complex with inhibitor UW1288

3V5P · Calmodulin-domain protein kinase 1: “Calcium-dependent protein kinase 1 from toxoplasma gondii (TGCDPK1) in complex with inhibitor UW1288”. X-ray diffraction, 1 ligand (C88), 7 pockets (best druggability 0.79). MolNFT v1 #81880 on…

PDB: 3V5P
Type: protein
Length: 450 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: C88
Pockets: 7 · 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 (EC 2.7.11.17)	protein	450	54% helix, 12% strand	Q9BJF5

Ligands and binding sites

C88 · 3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine · ligand · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

7 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	617	0.79	0.85	85	C88
2	475	0.71	0.81	51	empty
3	58	0.68	0.96	15	empty
4	106	0.40	0.76	21	empty
5	65	0.34	0.77	14	empty

Compared structures

3V5P · 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 3V5P · PDBe 3V5P · UniProt Q9BJF5

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