MolNFT v1 · #138147 · protein

Toxoplasma gondii CDPK1 in complex with inhibitor LJQ138

5W9R · Calmodulin-domain protein kinase 1: “Toxoplasma gondii CDPK1 in complex with inhibitor LJQ138”. X-ray diffraction, 1 ligand (9YG), 5 pockets (best druggability 0.77). MolNFT v1 #138147 on GenesisL1: 3D structure, binding sites and…

PDB: 5W9R
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
UniProt: Q9BJF5
Ligands: 9YG
Pockets: 5 · best druggability 0.77

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	protein	445	52% helix, 12% strand	Q9BJF5

Ligands and binding sites

9YG · 1-tert-butyl-3-[(1H-indol-3-yl)methyl]-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

5 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	302	0.77	0.88	43	9YG
2	808	0.75	0.79	88	empty
3	62	0.68	0.95	15	empty
4	66	0.32	0.75	16	empty
5	60	0.30	0.75	16	empty

Compared structures

5W9R · Toxoplasma Gondii CDPK1 in complex with inhibitor LJQ138 · 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 5W9R · PDBe 5W9R · UniProt Q9BJF5

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