MolNFT v1 · #108733 · protein

Calcium-dependent protein kinase 1 from toxoplasma gondii (TGCDPK1) in complex with inhibitor UW1613

4WG4 · Calmodulin-domain protein kinase 1: “Calcium-dependent protein kinase 1 from toxoplasma gondii (TGCDPK1) in complex with inhibitor UW1613”. X-ray diffraction, 1 ligand (UWB), 3 pockets (best druggability 0.84). MolNFT v1 #108733 on…

PDB: 4WG4
Type: protein
Length: 454 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: UWB
Pockets: 3 · best druggability 0.84

Structure

x-ray diffraction · 1 distinct chain · 54% helix, 13% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Calmodulin-domain protein kinase 1 (EC 2.7.11.17)	protein	454	54% helix, 13% strand	Q9BJF5

Ligands and binding sites

UWB · 3-(7-ethoxynaphthalen-2-yl)-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

3 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	1024	0.84	0.85	116	UWB
2	67	0.71	0.97	17	empty
3	122	0.51	0.81	32	empty

Compared structures

4WG4 · 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 4WG4 · PDBe 4WG4 · UniProt Q9BJF5

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