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

Enzymatic activity of 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;

Protein crystallography data

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

Chlorine Binding Sites:

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 1v0p

Go back to Chlorine Binding Sites List in 1v0p
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 1v0p

Go back to Chlorine Binding Sites List in 1v0p
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

Reference:

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
Page generated: Sat Dec 12 08:51:22 2020

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