Manganese in PDB 3sl1: Crystal Structure of P. Falciparum Arginase Complexed with 2-Amino-6- Borono-2-Methylhexanoic Acid

All present enzymatic activity of Crystal Structure of P. Falciparum Arginase Complexed with 2-Amino-6- Borono-2-Methylhexanoic Acid:
3.5.3.1;

The structure of Crystal Structure of P. Falciparum Arginase Complexed with 2-Amino-6- Borono-2-Methylhexanoic Acid, PDB code: 3sl1 was solved by D.P.Dowling, M.Ilies, D.W.Christianson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.27 / 1.90
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	113.181, 113.181, 229.616, 90.00, 90.00, 120.00
R / Rfree (%)	16.3 / 18.2

The binding sites of Manganese atom in the Crystal Structure of P. Falciparum Arginase Complexed with 2-Amino-6- Borono-2-Methylhexanoic Acid (pdb code 3sl1). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the Crystal Structure of P. Falciparum Arginase Complexed with 2-Amino-6- Borono-2-Methylhexanoic Acid, PDB code: 3sl1:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the Crystal Structure of P. Falciparum Arginase Complexed with 2-Amino-6- Borono-2-Methylhexanoic Acid


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Crystal Structure of P. Falciparum Arginase Complexed with 2-Amino-6- Borono-2-Methylhexanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn412 b:18.5 occ:1.00 O3 A:FB6414 2.2 22.9 1.0 OD2 A:ASP216 2.2 16.1 1.0 OD2 A:ASP323 2.2 18.8 1.0 ND1 A:HIS218 2.2 18.4 1.0 OD2 A:ASP325 2.3 18.0 1.0 OD1 A:ASP325 2.4 18.3 1.0 CG A:ASP325 2.7 21.6 1.0 B1 A:FB6414 2.7 35.6 1.0 O2 A:FB6414 2.8 33.8 1.0 CE1 A:HIS218 3.1 20.6 1.0 CG A:ASP323 3.1 20.8 1.0 CG A:ASP216 3.2 21.8 1.0 MN A:MN413 3.3 19.0 1.0 CG A:HIS218 3.3 21.5 1.0 OD1 A:ASP216 3.5 18.9 1.0 OD1 A:ASP323 3.7 16.4 1.0 CB A:HIS218 3.8 18.6 1.0 O A:HOH593 4.0 21.2 1.0 N A:HIS218 4.1 17.1 1.0 CB A:ASP323 4.2 18.1 1.0 C4 A:FB6414 4.2 36.8 1.0 CB A:ASP325 4.2 18.8 1.0 N A:ALA217 4.2 15.7 1.0 NE2 A:HIS218 4.3 22.4 1.0 CD2 A:HIS218 4.4 25.2 1.0 CB A:ASP216 4.5 16.0 1.0 CA A:HIS218 4.5 18.5 1.0 OD1 A:ASP220 4.5 20.6 1.0 C3 A:FB6414 4.6 36.4 1.0 CB A:ALA217 4.7 16.5 1.0 O A:HOH419 4.7 21.5 1.0 OD2 A:ASP220 4.8 21.8 1.0 CA A:ASP216 4.8 17.3 1.0 CA A:ALA217 4.9 13.9 1.0 C A:ALA217 4.9 16.6 1.0 C A:ASP216 5.0 18.6 1.0

Manganese binding site 2 out of 2 in the Crystal Structure of P. Falciparum Arginase Complexed with 2-Amino-6- Borono-2-Methylhexanoic Acid


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Crystal Structure of P. Falciparum Arginase Complexed with 2-Amino-6- Borono-2-Methylhexanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn413 b:19.0 occ:1.00 OD1 A:ASP216 2.1 18.9 1.0 OD2 A:ASP220 2.2 21.8 1.0 ND1 A:HIS193 2.2 18.3 1.0 O3 A:FB6414 2.3 22.9 1.0 OD2 A:ASP323 2.3 18.8 1.0 O A:HOH593 2.3 21.2 1.0 CG A:ASP216 3.1 21.8 1.0 CG A:ASP220 3.1 22.0 1.0 B1 A:FB6414 3.2 35.6 1.0 CE1 A:HIS193 3.2 17.5 1.0 CG A:HIS193 3.2 16.6 1.0 CG A:ASP323 3.3 20.8 1.0 MN A:MN412 3.3 18.5 1.0 OD2 A:ASP216 3.4 16.1 1.0 OD1 A:ASP220 3.4 20.6 1.0 CB A:HIS193 3.5 18.4 1.0 CB A:ASP323 3.6 18.1 1.0 O2 A:FB6414 3.7 33.8 1.0 NE2 A:HIS193 4.3 16.4 1.0 C4 A:FB6414 4.3 36.8 1.0 CD2 A:HIS193 4.3 16.6 1.0 OD1 A:ASP323 4.4 16.4 1.0 NE1 A:TRP214 4.4 16.1 1.0 CB A:ASP216 4.5 16.0 1.0 CB A:ASP220 4.5 21.7 1.0 CZ2 A:TRP214 4.6 18.3 1.0 O A:HIS233 4.6 27.0 1.0 CG A:GLU368 4.7 18.2 1.0 OE2 A:GLU368 4.8 24.8 1.0 CE2 A:TRP214 4.8 18.2 1.0 CA A:HIS193 4.9 18.6 1.0 CA A:ASP323 5.0 18.6 1.0

M.Ilies, L.Di Costanzo, D.P.Dowling, K.J.Thorn, D.W.Christianson. Binding of Alpha,Alpha-Disubstituted Amino Acids to Arginase Suggests New Avenues For Inhibitor Design J.Med.Chem. 2011.
ISSN: ISSN 0022-2623
PubMed: 21728378
DOI: 10.1021/JM200443B