Bromine in PDB 7oog: Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Ncl-00023823

The structure of Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Ncl-00023823, PDB code: 7oog 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)	72.19 / 2.42
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	79.997, 101.027, 103.184, 90, 90, 90
R / Rfree (%)	20.9 / 23.4

The structure of Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Ncl-00023823 also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Chlorine	(Cl)	2 atoms

The binding sites of Bromine atom in the Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Ncl-00023823 (pdb code 7oog). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Ncl-00023823, PDB code: 7oog:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Ncl-00023823


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Ncl-00023823 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br511 b:74.4 occ:0.70 BR1 A:HEW511 0.0 74.4 0.7 C3 A:HEW511 1.9 71.5 0.7 C4 A:HEW511 2.8 70.5 0.7 C2 A:HEW511 2.9 70.0 0.7 CD2 A:HIS257 3.5 57.5 1.0 NE A:ARG101 3.5 52.7 1.0 CD2 A:HIS118 3.6 76.7 1.0 NE2 A:HIS257 3.7 58.6 1.0 CZ A:ARG101 3.7 52.8 1.0 OD1 A:ASP115 3.7 58.8 1.0 CD A:ARG101 3.8 52.2 1.0 CG A:HIS118 3.9 75.1 1.0 CB A:HIS118 3.9 70.0 1.0 OD2 A:ASP98 4.0 65.3 1.0 CG A:ASP115 4.1 59.0 1.0 C5 A:HEW511 4.1 69.7 0.7 C1 A:HEW511 4.2 69.0 0.7 NH1 A:ARG101 4.2 47.5 1.0 NH2 A:ARG101 4.2 53.0 1.0 CB A:ASP115 4.2 60.0 1.0 O A:ASP115 4.3 59.0 1.0 CA A:ASP115 4.3 60.3 1.0 NE2 A:HIS118 4.5 77.9 1.0 N2 A:HEW511 4.7 69.4 0.7 CG A:HIS257 4.7 56.5 1.0 ND1 A:HIS118 4.7 77.5 1.0 NE1 A:TRP119 4.8 60.1 1.0 OD2 A:ASP115 4.8 59.1 1.0 C A:ASP115 4.8 60.1 1.0 OE2 A:GLU261 4.9 94.4 1.0 CE1 A:HIS257 4.9 58.7 1.0 O A:HOH626 4.9 56.0 1.0

Bromine binding site 2 out of 2 in the Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Ncl-00023823


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Ncl-00023823 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br511 b:125.5 occ:0.72 BR1 B:HEW511 0.0 125.5 0.7 C3 B:HEW511 1.9 125.1 0.7 C4 B:HEW511 2.9 125.0 0.7 C2 B:HEW511 2.9 124.8 0.7 CD2 B:HIS257 3.4 110.8 1.0 OD1 B:ASP115 3.6 109.2 1.0 NE2 B:HIS257 3.6 112.3 1.0 CD2 B:HIS118 3.8 101.1 1.0 NE B:ARG101 3.9 72.7 1.0 CZ B:ARG101 4.0 74.9 1.0 CG B:ASP115 4.1 107.8 1.0 CD B:ARG101 4.1 70.7 1.0 C5 B:HEW511 4.1 124.8 0.7 NH1 B:ARG101 4.1 73.7 1.0 C1 B:HEW511 4.2 124.5 0.7 O B:ASP115 4.2 97.2 1.0 OD2 B:ASP98 4.3 70.3 1.0 CA B:ASP115 4.3 98.9 1.0 CB B:ASP115 4.3 101.5 1.0 CB B:HIS118 4.4 92.6 1.0 NH2 B:ARG101 4.4 75.1 1.0 CG B:HIS118 4.5 99.0 1.0 NE1 B:TRP119 4.6 75.2 1.0 N2 B:HEW511 4.7 124.7 0.7 CG B:HIS257 4.7 109.0 1.0 C B:ASP115 4.8 97.8 1.0 OD2 B:ASP115 4.9 110.5 1.0 CE1 B:HIS257 5.0 112.4 1.0 NE2 B:HIS118 5.0 102.8 1.0

N.Mohamad, A.O'donoghue, A.L.Kantsadi, I.Vakonakis. Plasmodium Falciparum HSP70-X Chaperone Nucleotide Binding Domain in Complex with Ncl-00023823 To Be Published.