Bromine in PDB 3khj: C. Parvum Inosine Monophosphate Dehydrogenase Bound By Inhibitor C64

All present enzymatic activity of C. Parvum Inosine Monophosphate Dehydrogenase Bound By Inhibitor C64:
1.1.1.205;

The structure of C. Parvum Inosine Monophosphate Dehydrogenase Bound By Inhibitor C64, PDB code: 3khj was solved by I.S.Macpherson, L.K.Hedstrom, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.14 / 2.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	83.481, 166.141, 101.289, 90.00, 105.14, 90.00
R / Rfree (%)	22.4 / 26.6

The binding sites of Bromine atom in the C. Parvum Inosine Monophosphate Dehydrogenase Bound By Inhibitor C64 (pdb code 3khj). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the C. Parvum Inosine Monophosphate Dehydrogenase Bound By Inhibitor C64, PDB code: 3khj:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in the C. Parvum Inosine Monophosphate Dehydrogenase Bound By Inhibitor C64


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of C. Parvum Inosine Monophosphate Dehydrogenase Bound By Inhibitor C64 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br901 b:54.8 occ:0.60 BR B:C64901 0.0 54.8 0.6 C18 B:C64901 1.9 54.6 0.6 C16 B:C64901 2.8 54.5 0.6 C5 B:C64901 2.8 54.6 0.6 C A:GLY357 3.5 29.4 1.0 O A:GLY357 3.7 29.6 1.0 CB B:HIS166 3.7 38.3 1.0 N A:TYR358 3.8 29.2 1.0 CA A:GLY357 3.8 29.5 1.0 CD2 B:HIS166 3.9 38.0 1.0 CG B:HIS166 4.1 38.2 1.0 C12 B:C64901 4.1 54.5 0.6 C2 B:C64901 4.2 54.6 0.6 CA A:TYR358 4.3 29.1 1.0 CD A:PRO26 4.5 45.4 1.0 CG A:PRO26 4.6 45.5 1.0 O A:VAL24 4.7 43.9 1.0 C4 B:C64901 4.7 54.5 0.6 OG A:SER22 4.7 39.6 1.0 O A:SER354 4.8 30.9 1.0 CG A:TYR358 5.0 28.5 1.0

Bromine binding site 2 out of 3 in the C. Parvum Inosine Monophosphate Dehydrogenase Bound By Inhibitor C64


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of C. Parvum Inosine Monophosphate Dehydrogenase Bound By Inhibitor C64 within 5.0Å range: probe atom residue distance (Å) B Occ D:Br902 b:51.0 occ:0.50 BR D:C64902 0.0 51.0 0.5 C18 D:C64902 1.9 50.7 0.5 C16 D:C64902 2.8 50.7 0.5 C5 D:C64902 2.9 50.7 0.5 C C:GLY357 3.6 29.8 1.0 N C:TYR358 3.7 29.8 1.0 CB D:HIS166 3.8 39.0 1.0 CA C:GLY357 3.8 29.8 1.0 O C:GLY357 3.9 29.8 1.0 CD2 D:HIS166 4.1 38.6 1.0 C12 D:C64902 4.2 50.8 0.5 C2 D:C64902 4.2 50.8 0.5 CD C:PRO26 4.2 41.4 1.0 CG D:HIS166 4.2 38.9 1.0 CG C:PRO26 4.3 41.4 1.0 CA C:TYR358 4.4 29.9 1.0 C4 D:C64902 4.7 50.9 0.5 O C:SER354 4.7 30.1 1.0 O C:VAL24 4.7 40.2 1.0 CD2 C:TYR358 4.9 29.9 1.0 CG C:TYR358 4.9 29.6 1.0 OG C:SER22 4.9 36.7 1.0

Bromine binding site 3 out of 3 in the C. Parvum Inosine Monophosphate Dehydrogenase Bound By Inhibitor C64


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of C. Parvum Inosine Monophosphate Dehydrogenase Bound By Inhibitor C64 within 5.0Å range: probe atom residue distance (Å) B Occ H:Br903 b:52.5 occ:0.50 BR H:C64903 0.0 52.5 0.5 C18 H:C64903 1.9 52.3 0.5 C5 H:C64903 2.8 52.2 0.5 C16 H:C64903 2.8 52.2 0.5 O G:GLY357 3.3 66.5 1.0 C G:GLY357 3.4 66.5 1.0 CB H:HIS166 3.7 80.6 1.0 CA G:GLY357 3.8 66.5 1.0 N G:TYR358 3.8 66.5 1.0 CG G:PRO26 4.0 74.2 1.0 CD G:PRO26 4.1 74.2 1.0 CG H:HIS166 4.1 80.6 1.0 CD2 H:HIS166 4.1 80.7 1.0 C12 H:C64903 4.2 52.3 0.5 C2 H:C64903 4.2 52.3 0.5 CA G:TYR358 4.4 66.5 1.0 OG G:SER22 4.5 71.2 1.0 C4 H:C64903 4.7 52.3 0.5 O G:VAL24 4.9 73.3 1.0 CB G:SER22 5.0 71.1 1.0 CA H:HIS166 5.0 80.7 1.0

I.S.Macpherson, S.Kirubakaran, S.K.Gorla, T.V.Riera, J.A.D'aquino, M.Zhang, G.D.Cuny, L.Hedstrom. The Structural Basis of Cryptosporidium -Specific Imp Dehydrogenase Inhibitor Selectivity. J.Am.Chem.Soc. V. 132 1230 2010.
ISSN: ISSN 0002-7863
PubMed: 20052976
DOI: 10.1021/JA909947A