MolNFT v1 · #138122 · protein

Toxoplasma gondii CDPK1 in complex with inhibitor LZH118

5W91 · Calmodulin-domain protein kinase 1: “Toxoplasma gondii CDPK1 in complex with inhibitor LZH118”. X-ray diffraction, 2 ligands (9XP, CA), 5 pockets (best druggability 0.85). MolNFT v1 #138122 on GenesisL1: 3D structure, binding sites…

PDB: 5W91
Type: protein
Length: 451 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Calmodulin-domain protein kinase 1
UniProt: Q9BJF5
Ligands: 9XP, CA
Pockets: 5 · best druggability 0.85

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	protein	451	54% helix, 13% strand	Q9BJF5

Ligands and binding sites

9XP · 1-tert-butyl-N~3~-(3-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine · ligand · chains A
CA · Calcium ion · metal · 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, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	964	0.85	0.86	101	9XP
2	84	0.43	0.79	25	empty
3	71	0.42	0.80	15	empty
4	95	0.35	0.74	21	empty
5	64	0.33	0.76	15	empty

Compared structures

5W91 · Toxoplasma Gondii CDPK1 in complex with inhibitor LZH118 · 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 5W91 · PDBe 5W91 · UniProt Q9BJF5

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