Iodine 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:

Chlorine

(Cl)

2 atoms

The binding sites of Iodine 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 Iodine atom.
In total 3 binding sites of Iodine where determined in the Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Ncl-00023818, PDB code: 7p31:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 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 Iodine with other atoms in the I 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:I504 b:67.9 occ:0.32 I4 A:PYZ504 0.0 67.9 0.3 C4 A:PYZ504 2.1 68.3 0.9 OG1 A:THR42 3.0 52.9 1.0 C5 A:PYZ504 3.0 69.0 0.9 C3 A:PYZ504 3.1 68.5 0.9 CG A:LYS100 3.8 44.4 1.0 CG2 A:THR234 3.9 52.9 1.0 CG2 A:THR42 4.0 51.1 1.0 OH A:TYR179 4.0 54.2 1.0 CD A:LYS100 4.0 46.7 1.0 O3 A:PO41007 4.0 80.7 1.0 CG A:ARG101 4.1 51.1 1.0 CB A:THR42 4.1 51.0 1.0 N1 A:PYZ504 4.1 69.6 0.9 CB A:LYS100 4.2 46.1 1.0 N2 A:PYZ504 4.2 69.8 0.9 O A:LYS100 4.2 50.2 1.0 C A:LYS100 4.3 49.2 1.0 CE A:LYS100 4.3 47.1 1.0 N A:ARG101 4.4 49.1 1.0 CA A:ARG101 4.6 49.5 1.0 NH1 A:ARG101 4.8 49.3 1.0 CA A:LYS100 4.9 48.0 1.0 CZ A:ARG101 4.9 51.4 1.0 CB A:ARG101 5.0 49.8 1.0

Iodine binding site 2 out of 3 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 Iodine with other atoms in the I 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 B:I504 b:95.3 occ:0.57 I4 B:PYZ504 0.0 95.3 0.6 C4 B:PYZ504 2.1 95.8 0.8 OG1 B:THR42 2.9 69.1 1.0 C5 B:PYZ504 3.1 96.1 0.8 C3 B:PYZ504 3.1 96.1 0.8 CG2 B:THR234 3.8 93.6 1.0 CG2 B:THR42 3.9 68.3 1.0 CG B:LYS100 4.0 66.3 1.0 CB B:THR42 4.0 67.5 1.0 OH B:TYR179 4.0 97.2 1.0 CG B:ARG101 4.1 77.5 1.0 CD B:LYS100 4.1 65.8 1.0 N1 B:PYZ504 4.2 96.4 0.8 N2 B:PYZ504 4.2 96.4 0.8 CB B:LYS100 4.3 67.2 1.0 O1 B:PO4506 4.3 117.0 1.0 CE B:LYS100 4.4 65.7 1.0 O B:LYS100 4.4 71.4 1.0 C B:LYS100 4.4 70.8 1.0 N B:ARG101 4.5 72.0 1.0 NH1 B:ARG101 4.6 83.4 1.0 CA B:ARG101 4.7 73.5 1.0 O3 B:PO4506 4.8 117.2 1.0 CZ B:ARG101 4.8 82.6 1.0 NE B:ARG101 5.0 81.0 1.0 CB B:THR234 5.0 93.2 1.0 CA B:THR42 5.0 65.1 1.0 OG1 B:THR234 5.0 94.3 1.0

Iodine binding site 3 out of 3 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 Iodine with other atoms in the I binding site number 3 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 B:I507 b:167.7 occ:1.00 OD1 B:ASP115 3.7 114.5 1.0 CD2 B:HIS257 3.8 112.4 1.0 NE2 B:HIS257 3.9 113.3 1.0 NE B:ARG101 4.0 81.0 1.0 CG B:ASP115 4.0 113.8 1.0 CD B:ARG101 4.1 79.1 1.0 OD2 B:ASP98 4.1 77.6 1.0 O B:ASP115 4.1 103.3 1.0 CB B:ASP115 4.2 107.7 1.0 CA B:ASP115 4.2 105.3 1.0 CB B:HIS118 4.2 97.2 1.0 CZ B:ARG101 4.3 82.6 1.0 NE1 B:TRP119 4.3 80.7 1.0 CG B:HIS118 4.5 103.8 1.0 ND1 B:HIS118 4.5 107.0 1.0 C B:ASP115 4.6 103.5 1.0 NH1 B:ARG101 4.7 83.4 1.0 NH2 B:ARG101 4.8 81.4 1.0 OD2 B:ASP115 4.8 117.0 1.0 CE2 B:TRP119 4.8 80.4 1.0 CZ2 B:TRP119 4.9 80.8 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.