Calcium in PDB 4mvf: Crystal Structure of Plasmodium Falciparum CDPK2 Complexed with Inhibitor Staurosporine

All present enzymatic activity of Crystal Structure of Plasmodium Falciparum CDPK2 Complexed with Inhibitor Staurosporine:
2.7.11.1;

The structure of Crystal Structure of Plasmodium Falciparum CDPK2 Complexed with Inhibitor Staurosporine, PDB code: 4mvf was solved by L.Lauciello, L.Pernot, L.Scapozza, R.Perozzo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.68 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.150, 92.250, 97.780, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 23

The binding sites of Calcium atom in the Crystal Structure of Plasmodium Falciparum CDPK2 Complexed with Inhibitor Staurosporine (pdb code 4mvf). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Crystal Structure of Plasmodium Falciparum CDPK2 Complexed with Inhibitor Staurosporine, PDB code: 4mvf:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the Crystal Structure of Plasmodium Falciparum CDPK2 Complexed with Inhibitor Staurosporine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of Plasmodium Falciparum CDPK2 Complexed with Inhibitor Staurosporine within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca602 b:15.7 occ:1.00 OD1 A:ASP383 2.2 18.6 1.0 O A:HOH899 2.2 21.3 1.0 O A:THR389 2.4 11.3 1.0 OD1 A:ASP385 2.4 19.9 1.0 OE1 A:GLU394 2.5 15.5 1.0 OE2 A:GLU394 2.5 15.3 1.0 OG A:SER387 2.5 16.7 1.0 CD A:GLU394 2.8 14.9 1.0 CG A:ASP383 3.4 14.9 1.0 CG A:ASP385 3.4 29.7 1.0 C A:THR389 3.5 15.8 1.0 CB A:SER387 3.6 15.3 1.0 OD2 A:ASP385 3.7 26.9 1.0 N A:SER387 4.1 19.5 1.0 CA A:ASP383 4.1 12.4 1.0 CB A:ASP383 4.2 10.5 1.0 OG1 A:THR389 4.2 19.0 1.0 OD2 A:ASP383 4.2 18.8 1.0 OE1 A:GLN425 4.2 27.2 1.0 N A:THR389 4.3 12.0 1.0 CA A:LEU390 4.3 14.7 1.0 CG A:GLU394 4.3 14.4 1.0 N A:LEU390 4.4 13.7 1.0 CA A:SER387 4.4 17.9 1.0 O A:HOH717 4.5 39.8 1.0 C A:ASP383 4.5 14.7 1.0 CA A:THR389 4.5 12.1 1.0 N A:SER391 4.6 12.5 1.0 N A:ASP385 4.6 20.7 1.0 CB A:ASP385 4.7 24.3 1.0 O A:HOH734 4.7 23.4 1.0 CD2 A:LEU390 4.8 16.8 1.0 N A:ASN386 4.8 23.6 1.0 N A:GLY388 4.8 16.3 1.0 C A:SER387 4.9 13.4 1.0 N A:VAL384 4.9 17.6 1.0 C A:LEU390 4.9 13.5 1.0 O A:ASP383 4.9 16.2 1.0 CA A:ASP385 5.0 27.0 1.0 CB A:THR389 5.0 17.2 1.0 C A:ASP385 5.0 26.3 1.0

Calcium binding site 2 out of 3 in the Crystal Structure of Plasmodium Falciparum CDPK2 Complexed with Inhibitor Staurosporine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of Plasmodium Falciparum CDPK2 Complexed with Inhibitor Staurosporine within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca603 b:36.0 occ:1.00 OD1 A:ASP455 2.2 28.4 1.0 O A:HOH776 2.3 41.6 1.0 O A:LYS461 2.4 33.2 1.0 OE2 A:GLU466 2.4 39.6 1.0 OD1 A:ASP457 2.5 37.9 1.0 OE1 A:GLU466 2.6 30.6 1.0 CD A:GLU466 2.8 38.9 1.0 CB A:ASN459 3.0 40.3 1.0 CG A:ASP457 3.4 46.2 1.0 CG A:ASP455 3.4 33.2 1.0 OD2 A:ASP457 3.6 51.7 1.0 C A:LYS461 3.6 34.4 1.0 N A:ASN459 3.8 32.8 1.0 CA A:ASN459 4.0 40.6 1.0 CA A:ASP455 4.1 23.8 1.0 CG A:ASN459 4.1 49.2 1.0 C A:ASP455 4.3 29.3 1.0 OD1 A:ASN459 4.3 49.9 1.0 CB A:ASP455 4.3 20.6 1.0 OD2 A:ASP455 4.3 28.4 1.0 CG A:GLU466 4.3 35.0 1.0 N A:LYS461 4.4 28.6 1.0 N A:ASP457 4.4 32.1 1.0 CA A:ILE462 4.4 22.2 1.0 N A:ILE456 4.4 26.4 1.0 N A:SER463 4.5 31.5 1.0 N A:ILE462 4.5 22.5 1.0 N A:GLY458 4.5 33.6 1.0 CA A:LYS461 4.6 35.0 1.0 CB A:ASP457 4.6 41.1 1.0 N A:GLY460 4.7 36.5 1.0 O A:ASP455 4.8 30.4 1.0 C A:ASN459 4.8 45.9 1.0 OG A:SER463 4.8 37.4 1.0 CA A:ASP457 4.8 32.6 1.0 C A:ASP457 4.9 37.5 1.0 C A:GLY458 4.9 34.4 1.0 C A:ILE462 4.9 27.9 1.0

Calcium binding site 3 out of 3 in the Crystal Structure of Plasmodium Falciparum CDPK2 Complexed with Inhibitor Staurosporine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Crystal Structure of Plasmodium Falciparum CDPK2 Complexed with Inhibitor Staurosporine within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca604 b:30.5 occ:1.00 OD1 A:ASP493 2.2 27.5 1.0 O A:GLU499 2.3 29.8 1.0 O A:HOH736 2.4 31.3 1.0 OD1 A:ASP497 2.4 32.6 1.0 OE2 A:GLU504 2.5 35.1 1.0 OE1 A:GLU504 2.5 25.5 1.0 CD A:GLU504 2.8 29.9 1.0 CB A:ASN495 2.9 30.1 1.0 CG A:ASP497 3.2 41.2 1.0 CG A:ASP493 3.3 35.1 1.0 OD2 A:ASP497 3.5 38.3 1.0 C A:GLU499 3.5 32.1 1.0 CG A:ASN495 3.8 40.1 1.0 ND2 A:ASN495 3.9 47.2 1.0 N A:ASN495 3.9 36.7 1.0 CA A:ASN495 4.0 43.9 1.0 CA A:ASP493 4.1 32.5 1.0 N A:GLU499 4.1 34.4 1.0 CB A:ASP493 4.2 31.1 1.0 OD2 A:ASP493 4.2 34.0 1.0 N A:ASP497 4.3 38.3 1.0 CG A:GLU504 4.3 30.5 1.0 OD2 A:ASP501 4.4 41.8 1.0 N A:ILE500 4.4 24.1 1.0 CA A:GLU499 4.4 35.8 1.0 CA A:ILE500 4.4 22.4 1.0 C A:ASP493 4.5 34.8 1.0 CB A:ASP497 4.5 41.3 1.0 N A:GLY496 4.5 35.7 1.0 N A:LEU494 4.6 32.2 1.0 N A:ASP501 4.6 19.9 1.0 C A:ASN495 4.7 38.8 1.0 CA A:ASP497 4.8 30.5 1.0 N A:GLY498 4.8 36.0 1.0 O A:HOH832 4.8 40.9 1.0 OD1 A:ASN495 4.9 57.1 1.0 CG A:ASP501 4.9 39.2 1.0 C A:ASP497 4.9 39.9 1.0 C A:ILE500 5.0 22.1 1.0

L.Lauciello, L.Pernot, G.Bottegoni, W.Bisson, Scapozza, R.Perozzo. P. Falciparum Calcium-Dependent Protein Kinase 2 (PFCDPK2): First Crystal Structure and Virtual Ligand Screening To Be Published.