MolNFT v1 · #81417 · protein

Calcium-dependent protein kinase 1 from toxoplasma gondii (TGCDPK1) in complex with bumpless bki analog UW1243

3UPZ · Calmodulin-domain protein kinase 1: “Calcium-dependent protein kinase 1 from toxoplasma gondii (TGCDPK1) in complex with bumpless bki analog UW1243”. X-ray diffraction, 1 ligand (B5A), 4 pockets (best druggability 0.82). MolNFT v1…

PDB: 3UPZ
Type: protein
Length: 458 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: B5A
Pockets: 4 · best druggability 0.82

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	458	53% helix, 13% strand	Q9BJF5

Ligands and binding sites

B5A · 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

4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1066	0.82	0.83	106	B5A
2	187	0.51	0.77	36	empty
3	142	0.47	0.77	25	empty
4	59	0.35	0.78	16	empty

Compared structures

3UPZ · 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 3UPZ · PDBe 3UPZ · UniProt Q9BJF5

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