MolNFT v1 · #81415 · protein

Calcium-dependent protein kinase 1 from toxoplasma gondii (TGCDPK1) in complex with inhibitor UW1300

3UPX · Calmodulin-domain protein kinase 1: “Calcium-dependent protein kinase 1 from toxoplasma gondii (TGCDPK1) in complex with inhibitor UW1300”. X-ray diffraction, 1 ligand (B6A), 4 pockets (best druggability 0.80). MolNFT v1 #81415 on…

PDB: 3UPX
Type: protein
Length: 445 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: B6A
Pockets: 4 · best druggability 0.80

Structure

x-ray diffraction · 1 distinct chain · 52% helix, 12% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Calmodulin-domain protein kinase 1 (EC 2.7.11.17)	protein	445	52% helix, 12% strand	Q9BJF5

Ligands and binding sites

B6A · [2-amino-1-(piperidin-4-ylmethyl)-1H-benzimidazol-6-yl](phenyl)methanone · 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	1153	0.80	0.81	124	B6A
2	51	0.68	0.97	13	empty
3	105	0.39	0.75	20	empty
4	61	0.34	0.77	14	empty

Compared structures

3UPX · 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 3UPX · PDBe 3UPX · UniProt Q9BJF5

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