Chlorine in PDB 7p31: Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Ncl-00023818

The structure of Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Ncl-00023818, PDB code: 7p31 was solved by N.Mohamad, A.O'donoghue, A.L.Kantsadi, I.Vakonakis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	72.97 / 2.36
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	79.979, 102.575, 103.829, 90, 90, 90
R / Rfree (%)	22 / 23.6

The structure of Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Ncl-00023818 also contains other interesting chemical elements:

Iodine

(I)

3 atoms

The binding sites of Chlorine atom in the Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Ncl-00023818 (pdb code 7p31). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Ncl-00023818, PDB code: 7p31:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Ncl-00023818


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Ncl-00023818 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1008 b:116.3 occ:1.00 NH1 A:ARG51 3.3 83.6 1.0 CE2 A:TYR164 3.7 75.6 1.0 CZ A:TYR164 3.8 77.3 1.0 NH2 A:ARG51 3.8 83.3 1.0 O A:TYR164 3.9 74.5 1.0 OH A:TYR164 4.0 80.2 1.0 CZ A:ARG51 4.0 83.2 1.0 CD2 A:TYR164 4.3 74.3 1.0 CE1 A:TYR164 4.3 76.0 1.0 CD2 A:LEU165 4.5 76.0 1.0 CA A:LEU165 4.7 74.9 1.0 C A:TYR164 4.7 74.5 1.0 CG A:TYR164 4.8 73.6 1.0 CD1 A:TYR164 4.8 74.7 1.0

Chlorine binding site 2 out of 2 in the Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Ncl-00023818


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Ncl-00023818 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1009 b:86.1 occ:1.00 N A:ALA35 3.5 73.5 1.0 O A:ALA35 3.6 64.6 1.0 O A:CYS50 3.8 67.8 1.0 O A:GLU33 4.2 91.0 1.0 CB A:ALA35 4.2 67.7 1.0 CA A:ALA35 4.2 68.7 1.0 C A:ALA35 4.3 64.8 1.0 CA A:ALA409 4.3 63.5 1.0 CA A:VAL34 4.4 84.3 1.0 O A:HOH1130 4.4 50.5 1.0 C A:VAL34 4.4 78.4 1.0 CB A:ALA409 4.5 62.5 1.0 CB A:SER412 4.7 76.7 1.0 CG1 A:ILE49 4.8 60.8 1.0 OG A:SER412 4.8 78.3 1.0 CD1 A:ILE49 4.9 62.4 1.0 N A:ALA409 5.0 62.5 1.0 C A:CYS50 5.0 67.1 1.0

N.Mohamad, A.O'donoghue, A.L.Kantsadi, I.Vakonakis. Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Small Molecule Ligands To Be Published.