Magnesium in PDB 4x1i: Discovery of Cytotoxic Dolastatin 10 Analogs with N-Terminal Modifications

The structure of Discovery of Cytotoxic Dolastatin 10 Analogs with N-Terminal Modifications, PDB code: 4x1i was solved by K.D.Parris, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.30 / 3.11
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	66.140, 128.210, 255.140, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 25.3

The binding sites of Magnesium atom in the Discovery of Cytotoxic Dolastatin 10 Analogs with N-Terminal Modifications (pdb code 4x1i). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Discovery of Cytotoxic Dolastatin 10 Analogs with N-Terminal Modifications, PDB code: 4x1i:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Discovery of Cytotoxic Dolastatin 10 Analogs with N-Terminal Modifications


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Discovery of Cytotoxic Dolastatin 10 Analogs with N-Terminal Modifications within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg601 b:67.4 occ:1.00 O2B A:GTP600 1.9 0.0 1.0 O2G A:GTP600 2.2 0.4 1.0 OG1 A:THR145 2.8 0.6 1.0 PB A:GTP600 3.3 0.0 1.0 NZ B:LYS254 3.3 0.3 1.0 N A:THR145 3.4 0.4 1.0 PG A:GTP600 3.4 0.1 1.0 N A:GLY144 3.4 0.8 1.0 OD2 A:ASP98 3.6 0.2 1.0 O3B A:GTP600 3.6 0.3 1.0 N A:ASN101 3.6 0.3 1.0 N A:ALA99 3.6 0.1 1.0 CA A:GLY144 3.7 0.3 1.0 N A:ALA100 3.8 0.7 1.0 CB A:THR145 3.9 0.4 1.0 C A:GLY144 3.9 0.7 1.0 CB A:ASP98 4.0 0.7 1.0 CB A:ALA99 4.0 0.8 1.0 C A:ALA99 4.0 0.6 1.0 CA A:ALA99 4.0 0.4 1.0 O3A A:GTP600 4.1 0.9 1.0 CE B:LYS254 4.2 0.9 1.0 CG A:ASP98 4.2 0.0 1.0 OD1 A:ASN101 4.2 0.9 1.0 CA A:THR145 4.3 0.2 1.0 CA A:ASN101 4.3 99.5 1.0 O3G A:GTP600 4.3 0.6 1.0 O1B A:GTP600 4.3 0.6 1.0 O1G A:GTP600 4.4 0.0 1.0 C A:ASP98 4.4 0.6 1.0 C A:GLY143 4.5 0.8 1.0 C A:ALA100 4.6 0.4 1.0 CA A:ALA100 4.6 0.9 1.0 O A:ALA99 4.7 0.5 1.0 CA A:ASP98 4.8 0.9 1.0 CA A:GLY143 4.8 0.9 1.0 O A:GLY144 5.0 0.6 1.0

Magnesium binding site 2 out of 2 in the Discovery of Cytotoxic Dolastatin 10 Analogs with N-Terminal Modifications


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Discovery of Cytotoxic Dolastatin 10 Analogs with N-Terminal Modifications within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg601 b:37.6 occ:1.00 O2B C:GTP600 1.9 83.0 1.0 O2G C:GTP600 2.4 1.0 1.0 NZ D:LYS254 3.1 0.9 1.0 PB C:GTP600 3.3 85.4 1.0 N C:GLY144 3.3 69.0 1.0 PG C:GTP600 3.5 0.1 1.0 N C:ASN101 3.6 77.5 1.0 OD1 C:ASN101 3.7 0.6 1.0 O3B C:GTP600 3.7 97.0 1.0 O3G C:GTP600 3.8 0.3 1.0 OG1 C:THR145 3.8 89.3 1.0 N C:ALA99 3.8 84.0 1.0 CA C:GLY144 3.9 69.1 1.0 O3A C:GTP600 3.9 85.0 1.0 N C:ALA100 3.9 81.2 1.0 N C:THR145 3.9 73.9 1.0 C C:ALA99 4.2 85.3 1.0 CA C:ASN101 4.2 76.7 1.0 C C:GLY143 4.3 73.5 1.0 CA C:ALA99 4.3 82.4 1.0 CB C:ALA99 4.3 82.7 1.0 CB C:ASP98 4.4 93.7 1.0 CG C:ASP98 4.4 0.6 1.0 CA C:GLY143 4.4 70.6 1.0 O1B C:GTP600 4.4 83.8 1.0 C C:GLY144 4.4 75.4 1.0 CE D:LYS254 4.4 0.8 1.0 OD1 C:ASP98 4.4 0.0 1.0 CA C:ALA100 4.6 80.1 1.0 C C:ALA100 4.6 81.5 1.0 CB C:THR145 4.7 81.4 1.0 CG C:ASN101 4.7 0.5 1.0 CD D:LYS254 4.8 91.0 1.0 O C:ALA99 4.8 84.2 1.0 O1G C:GTP600 4.8 0.8 1.0 OD2 C:ASP98 4.8 0.8 1.0 C C:ASP98 4.8 90.8 1.0 CA C:THR145 5.0 74.6 1.0

A.Maderna, M.Doroski, C.Subramanyam, A.Porte, C.A.Leverett, B.C.Vetelino, Z.Chen, H.Risley, K.Parris, J.Pandit, A.H.Varghese, S.Shanker, C.Song, S.C.Sukuru, K.A.Farley, M.M.Wagenaar, M.J.Shapiro, S.Musto, M.H.Lam, F.Loganzo, C.J.O'donnell. Discovery of Cytotoxic Dolastatin 10 Analogues with N-Terminal Modifications. J.Med.Chem. V. 57 10527 2014.
ISSN: ISSN 0022-2623
PubMed: 25431858
DOI: 10.1021/JM501649K