Chlorine in PDB 7nqu: Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Z396380540

The structure of Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Z396380540, PDB code: 7nqu 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)	63.28 / 2.13
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	79.89, 102.45, 103.69, 90, 90, 90
R / Rfree (%)	22 / 23.6

The binding sites of Chlorine atom in the Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Z396380540 (pdb code 7nqu). 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 Z396380540, PDB code: 7nqu:
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 Z396380540


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 Z396380540 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl511 b:98.5 occ:1.00 NH1 A:ARG51 3.7 81.7 1.0 CZ A:TYR164 3.9 77.5 1.0 O A:TYR164 3.9 75.3 1.0 CE2 A:TYR164 4.0 75.8 1.0 NH2 A:ARG51 4.0 82.2 1.0 OH A:TYR164 4.1 80.8 1.0 CE1 A:TYR164 4.2 76.5 1.0 CZ A:ARG51 4.3 82.2 1.0 CD2 A:TYR164 4.5 74.5 1.0 CD1 A:TYR164 4.7 75.3 1.0 C A:TYR164 4.8 75.0 1.0 CD2 A:LEU165 4.8 76.2 1.0 CA A:LEU165 4.8 75.5 1.0 CG A:TYR164 4.9 74.0 1.0

Chlorine binding site 2 out of 3 in the Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Z396380540


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 Z396380540 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl512 b:87.7 occ:1.00 O A:ALA35 3.3 65.2 1.0 N A:ALA35 3.3 73.3 1.0 O A:CYS50 3.8 67.2 1.0 CA A:ALA35 4.0 69.1 1.0 CB A:ALA35 4.1 68.7 1.0 C A:ALA35 4.1 64.9 1.0 O A:HOH624 4.1 60.3 1.0 CA A:ALA409 4.2 60.4 1.0 C A:VAL34 4.3 78.3 1.0 CB A:ALA409 4.4 59.5 1.0 O A:GLU33 4.4 92.1 1.0 CA A:VAL34 4.4 83.7 1.0 OG A:SER412 4.6 75.3 1.0 CB A:SER412 4.7 75.2 1.0 N A:ALA409 4.8 59.6 1.0 CG1 A:ILE49 4.8 60.2 1.0 CD1 A:ILE49 4.9 63.0 1.0 CG1 A:VAL34 4.9 86.2 1.0 O A:ALA408 5.0 60.1 1.0 C A:CYS50 5.0 66.6 1.0

Chlorine binding site 3 out of 3 in the Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Z396380540


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 Z396380540 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl513 b:87.5 occ:1.00 OG1 A:THR207 3.0 53.5 1.0 O A:HOH699 3.4 59.5 1.0 ND2 A:ASN204 3.5 57.0 1.0 CG2 A:THR207 3.7 50.9 1.0 O A:PHE247 3.7 75.4 1.0 CB A:THR207 3.8 51.1 1.0 CG2 A:VAL249 3.9 67.1 1.0 C A:PHE247 4.3 74.7 1.0 CB A:PHE247 4.4 76.0 1.0 CG A:ASN204 4.5 57.1 1.0 CB A:ASN204 4.7 51.0 1.0 N A:VAL249 4.7 66.5 1.0 CA A:GLU248 4.8 70.6 1.0 N A:GLU248 4.8 72.1 1.0 C A:GLU248 5.0 67.6 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.