Magnesium in PDB 2cje: The Crystal Structure of A Complex of Leishmania Major Dutpase with Substrate Analogue Dupnhp

All present enzymatic activity of The Crystal Structure of A Complex of Leishmania Major Dutpase with Substrate Analogue Dupnhp:
3.6.1.23;

The structure of The Crystal Structure of A Complex of Leishmania Major Dutpase with Substrate Analogue Dupnhp, PDB code: 2cje was solved by O.V.Moroz, M.J.Fogg, D.Gonzalez-Pacanowska, K.S.Wilson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	76.03 / 2.34
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	87.866, 87.866, 146.531, 90.00, 90.00, 120.00
R / Rfree (%)	18.4 / 23.8

The binding sites of Magnesium atom in the The Crystal Structure of A Complex of Leishmania Major Dutpase with Substrate Analogue Dupnhp (pdb code 2cje). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the The Crystal Structure of A Complex of Leishmania Major Dutpase with Substrate Analogue Dupnhp, PDB code: 2cje:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the The Crystal Structure of A Complex of Leishmania Major Dutpase with Substrate Analogue Dupnhp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of The Crystal Structure of A Complex of Leishmania Major Dutpase with Substrate Analogue Dupnhp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1267 b:37.5 occ:1.00 O1A A:DUN1266 2.0 40.0 1.0 OE1 A:GLU51 2.0 56.7 1.0 O A:HOH2015 2.1 36.0 1.0 O A:HOH2016 2.2 33.2 1.0 O2B A:DUN1266 2.3 44.1 1.0 OE2 A:GLU48 2.3 55.1 1.0 CD A:GLU51 3.0 55.4 1.0 CD A:GLU48 3.2 54.3 1.0 PA A:DUN1266 3.2 39.5 1.0 OE2 A:GLU51 3.3 55.4 1.0 PB A:DUN1266 3.4 43.3 1.0 N3A A:DUN1266 3.4 36.1 1.0 OE1 A:GLU48 3.5 55.9 1.0 MG A:MG1268 3.7 39.6 1.0 O A:HOH2012 3.7 33.3 1.0 O A:HOH2014 4.1 39.9 1.0 C5' A:DUN1266 4.2 34.6 1.0 O5' A:DUN1266 4.2 37.2 1.0 O1B A:DUN1266 4.3 44.0 1.0 O A:HOH2088 4.3 38.7 1.0 O2A A:DUN1266 4.3 30.9 1.0 CG A:GLU51 4.4 54.4 1.0 O3B A:DUN1266 4.5 46.4 1.0 CG A:GLU48 4.5 54.7 1.0 O A:HOH2086 4.9 38.7 1.0

Magnesium binding site 2 out of 3 in the The Crystal Structure of A Complex of Leishmania Major Dutpase with Substrate Analogue Dupnhp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of The Crystal Structure of A Complex of Leishmania Major Dutpase with Substrate Analogue Dupnhp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1268 b:39.6 occ:1.00 OD2 A:ASP79 2.0 49.4 1.0 OE1 A:GLU76 2.1 53.5 1.0 OE1 A:GLU48 2.1 55.9 1.0 O2B A:DUN1266 2.2 44.1 1.0 O A:HOH2086 2.3 38.7 1.0 OE2 A:GLU51 2.3 55.4 1.0 CG A:ASP79 3.1 51.8 1.0 CD A:GLU48 3.1 54.3 1.0 CD A:GLU76 3.2 54.2 1.0 CD A:GLU51 3.3 55.4 1.0 PB A:DUN1266 3.3 43.3 1.0 OE2 A:GLU48 3.6 55.1 1.0 MG A:MG1269 3.6 50.1 1.0 CB A:ASP79 3.6 50.2 1.0 OE1 A:GLU51 3.6 56.7 1.0 OE2 A:GLU76 3.6 53.6 1.0 MG A:MG1267 3.7 37.5 1.0 O3B A:DUN1266 3.7 46.4 1.0 O1B A:DUN1266 3.8 44.0 1.0 O A:HOH2032 3.9 53.9 1.0 O A:HOH2088 4.1 38.7 1.0 OD1 A:ASP79 4.1 54.3 1.0 CA A:GLU76 4.4 52.5 1.0 CG A:GLU48 4.4 54.7 1.0 CG A:GLU76 4.5 53.1 1.0 CG A:GLU51 4.5 54.4 1.0 NZ A:LYS179 4.5 50.4 1.0 CB A:GLU51 4.6 54.6 1.0 N3A A:DUN1266 4.7 36.1 1.0 CB A:GLU76 4.8 53.0 1.0 O A:HOH2015 4.8 36.0 1.0 CB A:GLU48 4.8 52.2 1.0 O1A A:DUN1266 4.8 40.0 1.0 O A:ILE75 4.9 51.6 1.0 N A:GLU76 4.9 52.8 1.0 C5' A:DUN1266 5.0 34.6 1.0

Magnesium binding site 3 out of 3 in the The Crystal Structure of A Complex of Leishmania Major Dutpase with Substrate Analogue Dupnhp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of The Crystal Structure of A Complex of Leishmania Major Dutpase with Substrate Analogue Dupnhp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1269 b:50.1 occ:1.00 O A:HOH2033 2.0 43.8 1.0 O A:HOH2088 2.1 38.7 1.0 OE2 A:GLU76 2.2 53.6 1.0 OE2 A:GLU51 2.3 55.4 1.0 O A:HOH2030 2.3 44.6 1.0 O A:HOH2086 2.5 38.7 1.0 CD A:GLU76 3.1 54.2 1.0 CD A:GLU51 3.2 55.4 1.0 OE1 A:GLU76 3.4 53.5 1.0 MG A:MG1268 3.6 39.6 1.0 CG A:GLU51 3.6 54.4 1.0 O A:HOH2032 3.8 53.9 1.0 CB A:GLU51 3.8 54.6 1.0 O1B A:DUN1266 3.9 44.0 1.0 O A:HOH2013 4.0 42.8 1.0 O2B A:DUN1266 4.1 44.1 1.0 OE1 A:GLU51 4.2 56.7 1.0 OD1 A:ASN72 4.3 56.7 1.0 OE2 A:GLU204 4.4 57.2 1.0 ND2 A:ASN72 4.4 54.2 1.0 CG A:GLU76 4.5 53.1 1.0 PB A:DUN1266 4.7 43.3 1.0 CG A:ASN72 4.8 53.3 1.0 O A:HOH2015 4.9 36.0 1.0 CA A:GLU51 4.9 53.5 1.0 O A:HOH2014 4.9 39.9 1.0

G.R.Hemsworth, O.V.Moroz, M.J.Fogg, B.Scott, C.Bosch-Navarrete, D.Gonzalez-Pacanowska, K.S.Wilson. The Crystal Structure of the Leishmania Major Deoxyuridine Triphosphate Nucleotidohydrolase in Complex with Nucleotide Analogues, Dump, and Deoxyuridine. J.Biol.Chem. V. 286 16470 2011.
ISSN: ISSN 0021-9258
PubMed: 21454646
DOI: 10.1074/JBC.M111.224873