Iodine in PDB 7ooh: 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: 7ooh 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 (%)	22.1 / 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 7ooh). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 5 binding sites of Iodine where determined in the Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Ncl-00023818, PDB code: 7ooh:
Jump to Iodine binding site number: 1; 2; 3; 4; 5;

Iodine binding site 1 out of 5 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:155.9 occ:0.82 I4 A:PYZ504 0.0 155.9 0.8 C4 A:PYZ504 0.9 47.4 0.2 C3 A:PYZ504 1.1 47.4 0.2 C5 A:PYZ504 1.2 47.4 0.2 N1 A:PYZ504 1.5 47.5 0.2 N2 A:PYZ504 1.5 47.6 0.2 C4 A:PYZ504 2.1 156.1 0.8 I4 A:PYZ504 2.9 47.4 0.2 C5 A:PYZ504 3.1 156.2 0.8 C3 A:PYZ504 3.1 156.1 0.8 O A:HOH1122 3.6 55.7 1.0 NH2 A:ARG105 3.6 57.0 1.0 OH A:TYR179 3.7 53.3 1.0 N1 A:PYZ504 4.2 156.2 0.8 CE1 A:TYR179 4.2 50.1 1.0 N2 A:PYZ504 4.2 156.1 0.8 CA A:ARG101 4.2 49.0 1.0 CZ A:TYR179 4.4 51.4 1.0 O A:LYS100 4.4 50.1 1.0 CG A:ARG101 4.4 50.6 1.0 CE1 A:PHE180 4.6 46.5 1.0 NH1 A:ARG101 4.7 48.8 1.0 CB A:ARG101 4.7 49.3 1.0 CZ A:ARG105 4.7 57.6 1.0 O A:HOH1126 4.7 43.8 1.0 CG2 A:THR256 4.8 58.7 1.0 NE A:ARG105 4.8 57.7 1.0 N A:ARG101 4.9 48.7 1.0 O A:ARG101 5.0 51.4 1.0 C A:LYS100 5.0 48.9 1.0 CB A:THR256 5.0 58.7 1.0

Iodine binding site 2 out of 5 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 A:I504 b:47.4 occ:0.17 I4 A:PYZ504 0.0 47.4 0.2 C4 A:PYZ504 0.9 156.1 0.8 C3 A:PYZ504 0.9 156.1 0.8 C5 A:PYZ504 1.3 156.2 0.8 N2 A:PYZ504 1.4 156.1 0.8 N1 A:PYZ504 1.5 156.2 0.8 C4 A:PYZ504 2.1 47.4 0.2 I4 A:PYZ504 2.9 155.9 0.8 C5 A:PYZ504 3.1 47.4 0.2 C3 A:PYZ504 3.1 47.4 0.2 OG1 A:THR42 3.4 52.7 1.0 CG A:LYS100 3.9 43.8 1.0 OH A:TYR179 3.9 53.3 1.0 CG2 A:THR234 4.0 52.5 1.0 CG A:ARG101 4.1 50.6 1.0 CG2 A:THR42 4.1 50.6 1.0 CD A:LYS100 4.2 45.9 1.0 O A:LYS100 4.2 50.1 1.0 N1 A:PYZ504 4.2 47.5 0.2 N2 A:PYZ504 4.2 47.6 0.2 C A:LYS100 4.2 48.9 1.0 CB A:LYS100 4.3 45.6 1.0 CB A:THR42 4.3 50.6 1.0 O3 A:PO4507 4.3 81.1 1.0 N A:ARG101 4.4 48.7 1.0 CE A:LYS100 4.4 46.2 1.0 CA A:ARG101 4.5 49.0 1.0 NH1 A:ARG101 4.8 48.8 1.0 CB A:ARG101 4.9 49.3 1.0 CZ A:ARG101 4.9 51.1 1.0 CA A:LYS100 4.9 47.7 1.0 CE1 A:PHE180 4.9 46.5 1.0

Iodine binding site 3 out of 5 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:I504 b:90.9 occ:0.51 I4 B:PYZ504 0.0 90.9 0.5 N1 B:PYZ504 0.7 246.1 0.5 N2 B:PYZ504 0.9 246.1 0.5 C5 B:PYZ504 1.4 246.1 0.5 C3 B:PYZ504 1.5 246.1 0.5 C4 B:PYZ504 1.8 246.1 0.5 C4 B:PYZ504 2.1 90.9 0.5 OG1 B:THR42 2.9 69.1 1.0 C5 B:PYZ504 3.1 91.0 0.5 C3 B:PYZ504 3.1 91.0 0.5 CG2 B:THR234 3.8 93.4 1.0 I4 B:PYZ504 3.8 246.2 0.5 CG2 B:THR42 3.9 68.2 1.0 CG B:LYS100 4.0 66.0 1.0 CB B:THR42 4.0 67.3 1.0 OH B:TYR179 4.1 96.4 1.0 CD B:LYS100 4.1 65.4 1.0 CG B:ARG101 4.1 76.8 1.0 N1 B:PYZ504 4.2 91.1 0.5 N2 B:PYZ504 4.2 91.1 0.5 CB B:LYS100 4.3 66.8 1.0 O1 B:PO4506 4.3 115.4 1.0 CE B:LYS100 4.4 65.2 1.0 C B:LYS100 4.4 70.4 1.0 O B:LYS100 4.4 71.1 1.0 N B:ARG101 4.5 71.6 1.0 NH1 B:ARG101 4.7 82.7 1.0 CA B:ARG101 4.7 73.0 1.0 O3 B:PO4506 4.8 115.6 1.0 CZ B:ARG101 4.8 81.9 1.0 NE B:ARG101 5.0 80.3 1.0 CA B:THR42 5.0 64.8 1.0 CB B:THR234 5.0 92.9 1.0

Iodine binding site 4 out of 5 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 4 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:246.2 occ:0.49 I4 B:PYZ504 0.0 246.2 0.5 N2 B:PYZ504 0.9 91.1 0.5 C3 B:PYZ504 1.1 91.0 0.5 N1 B:PYZ504 1.7 91.1 0.5 C4 B:PYZ504 2.0 90.9 0.5 C4 B:PYZ504 2.1 246.1 0.5 C5 B:PYZ504 2.2 91.0 0.5 C5 B:PYZ504 3.1 246.1 0.5 C3 B:PYZ504 3.1 246.1 0.5 NH2 B:ARG105 3.4 105.1 1.0 I4 B:PYZ504 3.8 90.9 0.5 CA B:ARG101 4.1 73.0 1.0 N1 B:PYZ504 4.2 246.1 0.5 N2 B:PYZ504 4.2 246.1 0.5 OH B:TYR179 4.2 96.4 1.0 CG B:ARG101 4.3 76.8 1.0 NH1 B:ARG101 4.3 82.7 1.0 CZ B:ARG105 4.4 105.9 1.0 CB B:ARG101 4.4 74.7 1.0 NE B:ARG105 4.5 104.7 1.0 CE1 B:TYR179 4.6 92.7 1.0 O B:ARG101 4.6 75.3 1.0 CG2 B:THR256 4.6 110.5 1.0 CB B:THR256 4.7 110.1 1.0 O B:LYS100 4.8 71.1 1.0 CZ B:TYR179 4.9 94.0 1.0 C B:ARG101 4.9 74.3 1.0

Iodine binding site 5 out of 5 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 5 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:169.3 occ:1.00 OD1 B:ASP115 3.7 114.2 1.0 CD2 B:HIS257 3.8 112.1 1.0 NE2 B:HIS257 3.9 113.0 1.0 NE B:ARG101 3.9 80.3 1.0 CG B:ASP115 4.0 113.4 1.0 CD B:ARG101 4.0 78.4 1.0 OD2 B:ASP98 4.1 77.0 1.0 O B:ASP115 4.1 103.0 1.0 CB B:ASP115 4.1 107.4 1.0 CA B:ASP115 4.2 105.1 1.0 CB B:HIS118 4.2 96.8 1.0 CZ B:ARG101 4.3 81.9 1.0 NE1 B:TRP119 4.3 80.2 1.0 CG B:HIS118 4.5 103.2 1.0 C B:ASP115 4.6 103.2 1.0 NH1 B:ARG101 4.7 82.7 1.0 OD2 B:ASP115 4.7 116.6 1.0 NH2 B:ARG101 4.7 80.7 1.0 ND1 B:HIS118 4.7 106.2 1.0 CE2 B:TRP119 4.8 80.0 1.0 CZ2 B:TRP119 4.9 80.3 1.0

N.Mohamad, A.O'donoghue, A.L.Kantsadi, I.Vakonakis. Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Ncl-00023818 To Be Published.