Magnesium in PDB 2v7a: Crystal Structure of the T315I Abl Mutant in Complex with the Inhibitor Pha-739358

All present enzymatic activity of Crystal Structure of the T315I Abl Mutant in Complex with the Inhibitor Pha-739358:
2.7.10.2;

The structure of Crystal Structure of the T315I Abl Mutant in Complex with the Inhibitor Pha-739358, PDB code: 2v7a was solved by M.Modugno, E.Casale, C.Soncini, P.Rosettani, R.Colombo, R.Lupi, L.Rusconi, D.Fancelli, P.Carpinelli, A.D.Cameron, A.Isacchi, J.Moll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.50
Space group	P 62
Cell size a, b, c (Å), α, β, γ (°)	159.757, 159.757, 56.931, 90.00, 90.00, 120.00
R / Rfree (%)	20.7 / 24.6

The binding sites of Magnesium atom in the Crystal Structure of the T315I Abl Mutant in Complex with the Inhibitor Pha-739358 (pdb code 2v7a). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of the T315I Abl Mutant in Complex with the Inhibitor Pha-739358, PDB code: 2v7a:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of the T315I Abl Mutant in Complex with the Inhibitor Pha-739358


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 the T315I Abl Mutant in Complex with the Inhibitor Pha-739358 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1505 b:32.9 occ:1.00 OD1 A:ASP381 2.1 20.8 1.0 O A:HOH2054 2.4 20.3 1.0 OD1 A:ASN368 2.4 16.1 1.0 CG A:ASP381 3.3 18.0 1.0 CG A:ASN368 3.5 13.5 1.0 O A:HOH2058 3.6 27.0 1.0 O A:HOH2007 3.8 16.3 1.0 OD2 A:ASP381 4.0 16.7 1.0 ND2 A:ASN368 4.0 7.9 1.0 O A:HOH2047 4.2 23.2 1.0 CB A:ASP381 4.4 15.8 1.0 O A:HOH2049 4.4 23.6 1.0 CB A:ASN368 4.6 12.8 1.0 O A:ARG367 4.7 14.2 1.0 OD2 A:ASP363 4.7 24.1 1.0 C36 A:6271504 4.8 15.5 1.0 CA A:ASN368 5.0 13.3 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of the T315I Abl Mutant in Complex with the Inhibitor Pha-739358


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of the T315I Abl Mutant in Complex with the Inhibitor Pha-739358 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1505 b:49.2 occ:1.00 OD1 B:ASP381 2.2 40.0 1.0 CG B:ASP381 2.9 39.7 1.0 OD1 B:ASN368 2.9 35.7 1.0 OD2 B:ASP381 3.3 42.1 1.0 CG B:ASN368 3.7 32.2 1.0 CB B:ASP381 4.0 37.8 1.0 ND2 B:ASN368 4.1 30.9 1.0 O B:HOH2020 4.7 30.3 1.0 CB B:ASN368 4.8 30.3 1.0 OD2 B:ASP363 4.8 37.1 1.0 NE2 B:GLN252 4.8 56.0 1.0 O B:HOH2022 4.8 34.8 1.0

M.Modugno, E.Casale, C.Soncini, P.Rosettani, R.Colombo, R.Lupi, L.Rusconi, D.Fancelli, P.Carpinelli, A.D.Cameron, A.Isacchi, J.Moll. Crystal Structure of the T315I Abl Mutant in Complex with the Aurora Kinases Inhibitor Pha-739358. Cancer Res. V. 67 7987 2007.
ISSN: ISSN 0008-5472
PubMed: 17804707
DOI: 10.1158/0008-5472.CAN-07-1825