Chlorine in PDB 1v0p: Structure of P. Falciparum PFPK5-Purvalanol B Ligand Complex

All present enzymatic activity of Structure of P. Falciparum PFPK5-Purvalanol B Ligand Complex:
2.7.1.22; 2.7.1.23;

The structure of Structure of P. Falciparum PFPK5-Purvalanol B Ligand Complex, PDB code: 1v0p was solved by S.Holton, A.Merckx, D.Burgess, C.Doerig, M.Noble, J.Endicott, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	105.41 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	222.640, 44.361, 63.762, 90.00, 103.19, 90.00
R / Rfree (%)	19.4 / 26.5

The binding sites of Chlorine atom in the Structure of P. Falciparum PFPK5-Purvalanol B Ligand Complex (pdb code 1v0p). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of P. Falciparum PFPK5-Purvalanol B Ligand Complex, PDB code: 1v0p:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of P. Falciparum PFPK5-Purvalanol B Ligand Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of P. Falciparum PFPK5-Purvalanol B Ligand Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1287 b:32.0 occ:1.00 CL1 A:PVB1287 0.0 32.0 1.0 C5A A:PVB1287 1.5 33.1 1.0 C6A A:PVB1287 2.5 29.5 1.0 C4A A:PVB1287 2.6 35.0 1.0 OX2 A:PVB1287 3.0 41.1 1.0 CX A:PVB1287 3.0 39.3 1.0 C15 A:PVB1287 3.7 38.0 1.0 CG A:ASP85 3.8 29.4 1.0 OD2 A:ASP85 3.8 30.3 1.0 C1A A:PVB1287 3.8 30.0 1.0 C3A A:PVB1287 3.9 33.7 1.0 OD1 A:ASP85 4.0 32.5 1.0 N A:ASP85 4.0 26.8 1.0 OX1 A:PVB1287 4.1 45.1 1.0 CB A:ASP85 4.3 26.8 1.0 C2A A:PVB1287 4.4 30.6 1.0 C12 A:PVB1287 4.4 35.3 1.0 CB A:LYS88 4.6 25.9 1.0 CD A:LYS88 4.6 37.6 1.0 C A:GLN84 4.6 26.6 1.0 CA A:GLN84 4.7 27.9 1.0 N1 A:PVB1287 4.7 27.1 1.0 CA A:ASP85 4.8 26.2 1.0 CG2 A:ILE10 4.9 32.5 1.0 N6 A:PVB1287 4.9 29.4 1.0 O1 A:PVB1287 4.9 41.5 1.0 C13 A:PVB1287 4.9 38.2 1.0

Chlorine binding site 2 out of 2 in the Structure of P. Falciparum PFPK5-Purvalanol B Ligand Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of P. Falciparum PFPK5-Purvalanol B Ligand Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1287 b:56.3 occ:1.00 CL1 B:PVB1287 0.0 56.3 1.0 C5A B:PVB1287 1.5 57.2 1.0 C6A B:PVB1287 2.5 55.8 1.0 C4A B:PVB1287 2.6 58.4 1.0 OX2 B:PVB1287 2.8 61.2 1.0 CX B:PVB1287 3.1 59.4 1.0 CG B:ASP85 3.4 43.9 1.0 OD1 B:ASP85 3.4 46.1 1.0 N B:ASP85 3.5 41.7 1.0 OD2 B:ASP85 3.7 43.8 1.0 C1A B:PVB1287 3.8 54.7 1.0 CB B:ASP85 3.8 41.9 1.0 C3A B:PVB1287 3.9 58.2 1.0 C B:GLN84 4.0 42.1 1.0 CD B:LYS88 4.1 54.5 1.0 C15 B:PVB1287 4.2 52.5 1.0 OX1 B:PVB1287 4.2 58.9 1.0 CA B:GLN84 4.2 43.2 1.0 CA B:ASP85 4.3 41.7 1.0 C2A B:PVB1287 4.4 56.8 1.0 CB B:LYS88 4.5 48.1 1.0 CG B:LYS88 4.7 51.2 1.0 C12 B:PVB1287 4.8 52.7 1.0 O B:GLN84 4.8 40.4 1.0 O B:ASP83 4.8 43.9 1.0 O1 B:PVB1287 4.8 52.0 1.0 N6 B:PVB1287 4.9 51.5 1.0 N B:GLN84 4.9 43.6 1.0 N1 B:PVB1287 5.0 46.0 1.0

S.Holton, A.Merckx, D.Burgess, C.Doerig, M.Noble, J.Endicott. Structures of P. Falciparum PFPK5 Test the Cdk Regulation Paradigm and Suggest Mechanisms of Small Molecule Inhibition Structure V. 11 1329 2003.
ISSN: ISSN 0969-2126
PubMed: 14604523
DOI: 10.1016/J.STR.2003.09.020