Magnesium in PDB 3hhi: Crystal Structure of Cathepsin B From T. Brucei in Complex with CA074

The structure of Crystal Structure of Cathepsin B From T. Brucei in Complex with CA074, PDB code: 3hhi was solved by P.Wu, I.D.Kerr, L.S.Brinen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.85 / 1.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	53.881, 75.134, 75.900, 90.00, 105.02, 90.00
R / Rfree (%)	14.7 / 17.8

The binding sites of Magnesium atom in the Crystal Structure of Cathepsin B From T. Brucei in Complex with CA074 (pdb code 3hhi). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Crystal Structure of Cathepsin B From T. Brucei in Complex with CA074, PDB code: 3hhi:

Magnesium binding site 1 out of 1 in the Crystal Structure of Cathepsin B From T. Brucei in Complex with CA074


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Cathepsin B From T. Brucei in Complex with CA074 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg349 b:36.5 occ:1.00 OE2 A:GLU88 2.5 15.0 1.0 O A:HOH566 2.5 30.2 1.0 O B:HOH16 2.7 7.2 1.0 CG A:GLU88 3.0 8.3 1.0 CD A:GLU88 3.1 16.6 1.0 NH2 B:ARG250 3.3 11.5 1.0 CD A:ARG91 3.8 5.3 1.0 CA A:GLU88 3.8 6.5 1.0 CB A:GLU88 3.9 6.9 1.0 NE B:ARG250 4.0 7.1 1.0 CZ B:ARG250 4.1 11.2 1.0 N A:GLU88 4.2 6.6 1.0 OE1 A:GLU88 4.4 18.4 1.0 OE2 B:GLU89 4.4 9.3 1.0 CG A:ARG91 4.5 5.9 1.0 C A:GLU87 4.5 6.2 1.0 O A:GLU87 4.7 7.6 1.0 NE A:ARG91 4.9 4.5 1.0 CE B:MET138 4.9 14.2 1.0 CB A:GLU87 5.0 9.4 1.0

I.D.Kerr, P.Wu, R.Marion-Tsukamaki, Z.B.Mackey, L.S.Brinen. Crystal Structures of Tbcatb and Rhodesain, Potential Chemotherapeutic Targets and Major Cysteine Proteases of Trypanosoma Brucei Plos Negl Trop Dis V. 4 E701 2010.
ISSN: ISSN 1935-2727
PubMed: 20544024
DOI: 10.1371/JOURNAL.PNTD.0000701