Chlorine in PDB 4c81: Ispf (Plasmodium Falciparum) Cdp Complex

All present enzymatic activity of Ispf (Plasmodium Falciparum) Cdp Complex:
4.6.1.12;

The structure of Ispf (Plasmodium Falciparum) Cdp Complex, PDB code: 4c81 was solved by P.E.F.O'rourke, J.Kalinowska-Tluscik, P.K.Fyfe, A.Dawson, W.N.Hunter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.38 / 1.56
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	84.864, 84.864, 101.031, 90.00, 90.00, 120.00
R / Rfree (%)	14.398 / 16.503

The structure of Ispf (Plasmodium Falciparum) Cdp Complex also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Chlorine atom in the Ispf (Plasmodium Falciparum) Cdp Complex (pdb code 4c81). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Ispf (Plasmodium Falciparum) Cdp Complex, PDB code: 4c81:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Ispf (Plasmodium Falciparum) Cdp Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Ispf (Plasmodium Falciparum) Cdp Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1244 b:30.0 occ:1.00 ZN A:ZN1241 2.2 26.1 1.0 O A:HOH2085 3.2 27.2 1.0 NE2 A:HIS215 3.3 18.9 1.0 CE1 A:HIS215 3.5 23.7 1.0 CL A:CL1246 3.8 44.0 1.0 CD2 A:HIS215 4.7 18.6 1.0 O A:HOH2073 4.8 22.8 1.0 ND1 A:HIS215 4.8 17.3 1.0

Chlorine binding site 2 out of 3 in the Ispf (Plasmodium Falciparum) Cdp Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Ispf (Plasmodium Falciparum) Cdp Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1245 b:33.3 occ:1.00 OG A:SER114 2.8 37.9 0.6 N A:LYS74 2.9 18.6 1.0 ND1 A:HIS73 3.0 19.8 1.0 O A:LEU113 3.0 33.9 1.0 O A:HOH2010 3.3 31.6 1.0 CA A:HIS73 3.4 18.7 1.0 CB A:HIS73 3.5 16.7 1.0 C A:HIS73 3.7 18.3 1.0 CG A:HIS73 3.7 17.8 1.0 CB A:SER114 3.7 36.3 0.4 CB A:SER114 3.8 31.9 0.6 CB A:LYS74 3.9 21.4 1.0 CA A:LYS74 4.0 18.9 1.0 C A:LEU113 4.0 31.4 1.0 CG A:LYS74 4.0 21.1 1.0 OG A:SER114 4.1 26.9 0.4 CE1 A:HIS73 4.1 17.9 1.0 CA A:SER114 4.3 27.2 0.6 CA A:SER114 4.3 36.8 0.4 O A:LYS74 4.3 20.4 1.0 O A:ILE72 4.5 18.7 1.0 N A:SER114 4.5 32.0 1.0 CD A:LYS74 4.6 30.9 1.0 N A:HIS73 4.6 14.3 1.0 C A:LYS74 4.7 19.5 1.0 O A:HIS73 4.9 18.8 1.0 CD2 A:HIS73 4.9 16.2 1.0 O A:HOH2031 5.0 52.5 1.0

Chlorine binding site 3 out of 3 in the Ispf (Plasmodium Falciparum) Cdp Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Ispf (Plasmodium Falciparum) Cdp Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1246 b:44.0 occ:1.00 ZN A:ZN1241 2.3 26.1 1.0 OE2 A:GLU228 3.4 66.7 1.0 NE2 A:HIS215 3.5 18.9 1.0 CL A:CL1244 3.8 30.0 1.0 CD2 A:HIS215 3.9 18.6 1.0 CD1 A:ILE180 4.2 22.1 1.0 CD A:GLU228 4.5 17.4 1.0 CD1 A:ILE221 4.6 22.0 1.0 CE1 A:HIS215 4.7 23.7 1.0

P.E.O Rourke, J.Kalinowska-Tluscik, P.K.Fyfe, A.Dawson, W.N.Hunter. Crystal Structures of Ispf From Plasmodium Falciparum and Burkholderia Cenocepacia: Comparisons Inform Antimicrobial Drug Target Assessment. Bmc Struct.Biol. V. 14 1 2014.
ISSN: ISSN 1472-6807
PubMed: 24410837
DOI: 10.1186/1472-6807-14-1