Chlorine in PDB 7ooe: Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Z321318226

The structure of Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Z321318226, PDB code: 7ooe 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)	73.01 / 2.37
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	80.215, 102.678, 103.829, 90, 90, 90
R / Rfree (%)	20.4 / 23.6

The binding sites of Chlorine atom in the Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Z321318226 (pdb code 7ooe). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Z321318226, PDB code: 7ooe:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Z321318226


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 Z321318226 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl517 b:106.7 occ:1.00 NH1 A:ARG51 3.6 85.0 1.0 O A:TYR164 3.6 80.1 1.0 CZ A:TYR164 4.1 81.7 1.0 NH2 A:ARG51 4.2 87.5 1.0 CE2 A:TYR164 4.2 79.7 1.0 CZ A:ARG51 4.4 87.0 1.0 OH A:TYR164 4.4 85.5 1.0 CE1 A:TYR164 4.5 80.3 1.0 C A:TYR164 4.6 79.8 1.0 CD2 A:TYR164 4.6 78.5 1.0 CA A:LEU165 4.7 81.6 1.0 CD2 A:LEU165 4.9 84.9 1.0 CD1 A:TYR164 4.9 79.2 1.0 CG A:TYR164 5.0 78.1 1.0

Chlorine binding site 2 out of 3 in the Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Z321318226


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 Z321318226 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl518 b:96.1 occ:1.00 N A:ALA35 3.3 80.6 1.0 O A:ALA35 3.5 71.7 1.0 O A:CYS50 4.0 72.1 1.0 CA A:ALA35 4.1 75.7 1.0 CB A:ALA35 4.1 74.7 1.0 C A:ALA35 4.2 71.5 1.0 O A:HOH614 4.2 56.7 1.0 C A:VAL34 4.3 85.9 1.0 CA A:VAL34 4.3 91.7 1.0 CA A:ALA409 4.4 67.8 1.0 O A:GLU33 4.5 99.0 1.0 CB A:ALA409 4.5 67.5 1.0 CG1 A:ILE49 4.7 66.8 1.0 CB A:SER412 4.7 89.0 1.0 CD1 A:ILE49 4.8 69.2 1.0 CG1 A:VAL34 4.8 94.4 1.0 OG A:SER412 4.9 90.2 1.0 N A:ALA409 5.0 66.5 1.0

Chlorine binding site 3 out of 3 in the Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Z321318226


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Z321318226 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl509 b:88.6 occ:1.00 O B:ALA393 3.9 88.3 1.0 N B:ASN395 4.0 82.8 1.0 CA B:ILE394 4.2 85.8 1.0 CG B:ASN395 4.2 88.2 1.0 OD1 B:ASN395 4.2 90.8 1.0 ND2 B:ASN395 4.3 89.1 1.0 C B:ILE394 4.6 84.5 1.0 CB B:ASN395 4.8 83.7 1.0 C B:ALA393 4.8 89.2 1.0 CG2 B:ILE394 4.9 85.0 1.0 OE1 B:GLU398 5.0 77.6 1.0 N B:ILE394 5.0 87.2 1.0

N.Mohamad, A.O'donoghue, A.L.Kantsadi, I.Vakonakis. Structures of P. Falciparum HSP70-X Nucleotide Binding Domain with Small Molecule Ligands To Be Published.