MolNFT v1 · #66753 · protein

Crystal structure of toxoplasma gondii CDPK3, TGME49_105860

3HZT · Calcium-dependent protein kinase 3: “Crystal structure of toxoplasma gondii CDPK3, TGME49_105860”. X-ray diffraction, 2 ligands (J60, MG), 4 pockets (best druggability 0.73). MolNFT v1 #66753 on GenesisL1: 3D structure, binding…

PDB: 3HZT
Type: protein
Length: 421 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Calcium-dependent protein kinase 3
EC: 2.7.11.17
UniProt: B6KR85
Ligands: J60, MG
Pockets: 4 · best druggability 0.73

Structure

x-ray diffraction · 1 distinct chain · 51% helix, 15% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Calcium-dependent protein kinase 3 (EC 2.7.11.17)	protein	421	51% helix, 15% strand	B6KR85

Ligands and binding sites

J60 · 5-[(E)-(5-chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene) methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide · ligand · chains A
MG · Magnesium ion · metal · chains A
GOL · Glycerol · additive · 8 copies · 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, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	786	0.73	0.78	82	GOL, J60
2	106	0.37	0.75	21	empty
3	96	0.36	0.74	11	empty
4	78	0.33	0.74	17	empty

Compared structures

3HZT · Crystal structure of Toxoplasma gondii CDPK3, TGME49_105860 · 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 B6KR85
Elsewhere: RCSB PDB 3HZT · PDBe 3HZT · UniProt B6KR85

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