MolNFT v1 · #117021 · protein

Crystal structure of TGCDPK1 from toxoplasma gondii complexed with GW780159X

5DVR · Calmodulin-domain protein kinase 1: “Crystal structure of TGCDPK1 from toxoplasma gondii complexed with GW780159X”. X-ray diffraction, 2 ligands (5G9, UNX), 3 pockets (best druggability 0.79). MolNFT v1 #117021 on GenesisL1: 3D…

PDB: 5DVR
Type: protein
Length: 386 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Calmodulin-domain protein kinase 1
UniProt: Q9BJF5
Ligands: 5G9, UNX
Pockets: 3 · best druggability 0.79

Structure

x-ray diffraction · 1 distinct chain · 45% helix, 14% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Calmodulin-domain protein kinase 1	protein	386	45% helix, 14% strand	Q9BJF5

Ligands and binding sites

5G9 · 4-(3-chlorophenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine · ligand · chains A
UNX · Unknown atom or ion · ion · 7 copies · 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, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	846	0.79	0.82	103	5G9, UNX
2	104	0.36	0.74	20	empty
3	50	0.35	0.79	16	empty

Compared structures

5DVR · Crystal Structure of TgCDPK1 From Toxoplasma Gondii complexed with GW780159X · 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 5DVR · PDBe 5DVR · UniProt Q9BJF5

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