Magnesium in PDB 2fme: Crystal Structure of the Mitotic Kinesin EG5 (Ksp) in Complex with Mg- Adp and (R)-4-(3-Hydroxyphenyl)-N,N,7,8-Tetramethyl-3,4- Dihydroisoquinoline-2(1H)-Carboxamide

The structure of Crystal Structure of the Mitotic Kinesin EG5 (Ksp) in Complex with Mg- Adp and (R)-4-(3-Hydroxyphenyl)-N,N,7,8-Tetramethyl-3,4- Dihydroisoquinoline-2(1H)-Carboxamide, PDB code: 2fme was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 2.10
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	159.800, 80.000, 69.200, 90.00, 96.50, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Magnesium atom in the Crystal Structure of the Mitotic Kinesin EG5 (Ksp) in Complex with Mg- Adp and (R)-4-(3-Hydroxyphenyl)-N,N,7,8-Tetramethyl-3,4- Dihydroisoquinoline-2(1H)-Carboxamide (pdb code 2fme). 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 Mitotic Kinesin EG5 (Ksp) in Complex with Mg- Adp and (R)-4-(3-Hydroxyphenyl)-N,N,7,8-Tetramethyl-3,4- Dihydroisoquinoline-2(1H)-Carboxamide, PDB code: 2fme:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of the Mitotic Kinesin EG5 (Ksp) in Complex with Mg- Adp and (R)-4-(3-Hydroxyphenyl)-N,N,7,8-Tetramethyl-3,4- Dihydroisoquinoline-2(1H)-Carboxamide


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 Mitotic Kinesin EG5 (Ksp) in Complex with Mg- Adp and (R)-4-(3-Hydroxyphenyl)-N,N,7,8-Tetramethyl-3,4- Dihydroisoquinoline-2(1H)-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg369 b:21.1 occ:1.00 O3B A:ADP371 2.2 15.7 1.0 OG1 A:THR112 2.3 17.4 1.0 O A:HOH452 2.3 12.3 1.0 O A:HOH386 2.3 16.7 1.0 O A:HOH376 2.3 10.6 1.0 O A:HOH451 2.4 15.4 1.0 PB A:ADP371 3.3 14.6 1.0 CB A:THR112 3.3 15.7 1.0 O1B A:ADP371 3.3 17.5 1.0 N A:THR112 3.9 13.6 1.0 OD2 A:ASP265 4.0 14.0 1.0 CA A:THR112 4.1 15.2 1.0 O2A A:ADP371 4.2 15.1 1.0 O A:HOH399 4.2 20.7 1.0 O2B A:ADP371 4.2 14.8 1.0 O A:SER232 4.3 13.9 1.0 O A:HOH380 4.3 9.7 1.0 O A:HOH375 4.3 15.2 1.0 OD1 A:ASP265 4.3 16.2 1.0 O3A A:ADP371 4.3 19.1 1.0 O A:HOH465 4.3 26.2 1.0 CG2 A:THR112 4.4 16.7 1.0 PA A:ADP371 4.6 14.6 1.0 O1A A:ADP371 4.6 17.6 1.0 CG A:ASP265 4.6 14.0 1.0 CB A:LYS111 4.8 11.0 1.0 O A:HOH388 4.8 16.9 1.0 NZ A:LYS111 4.8 11.4 1.0 O A:HOH396 4.9 18.3 1.0 CE A:LYS111 4.9 9.6 1.0 C A:LYS111 5.0 13.2 1.0 O A:HOH373 5.0 10.9 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of the Mitotic Kinesin EG5 (Ksp) in Complex with Mg- Adp and (R)-4-(3-Hydroxyphenyl)-N,N,7,8-Tetramethyl-3,4- Dihydroisoquinoline-2(1H)-Carboxamide


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 Mitotic Kinesin EG5 (Ksp) in Complex with Mg- Adp and (R)-4-(3-Hydroxyphenyl)-N,N,7,8-Tetramethyl-3,4- Dihydroisoquinoline-2(1H)-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg369 b:21.5 occ:1.00 O3B B:ADP371 2.2 15.6 1.0 OG1 B:THR112 2.3 14.8 1.0 O B:HOH447 2.3 16.6 1.0 O B:HOH372 2.3 13.9 1.0 O B:HOH376 2.3 15.4 1.0 O B:HOH446 2.4 13.7 1.0 PB B:ADP371 3.3 23.7 1.0 CB B:THR112 3.3 15.7 1.0 O1B B:ADP371 3.3 17.0 1.0 N B:THR112 3.9 14.6 1.0 OD2 B:ASP265 4.1 16.8 1.0 O B:HOH402 4.1 14.2 1.0 CA B:THR112 4.1 16.9 1.0 O2B B:ADP371 4.2 13.3 1.0 O2A B:ADP371 4.2 17.4 1.0 O B:SER232 4.2 14.8 1.0 O B:HOH420 4.2 19.6 1.0 OD1 B:ASP265 4.2 16.4 1.0 O3A B:ADP371 4.4 16.6 1.0 O B:HOH424 4.4 22.6 1.0 O B:HOH380 4.4 20.4 1.0 CG2 B:THR112 4.5 16.2 1.0 CG B:ASP265 4.6 15.3 1.0 PA B:ADP371 4.6 19.3 1.0 O1A B:ADP371 4.6 18.3 1.0 O B:HOH381 4.7 15.1 1.0 NZ B:LYS111 4.8 12.0 1.0 CB B:LYS111 4.8 12.0 1.0 CE B:LYS111 4.8 13.1 1.0 C B:LYS111 4.9 16.3 1.0 O B:HOH373 5.0 10.1 1.0

C.M.Tarby, R.F.Kaltenbach Iii, T.Huynh, A.Pudzianowski, H.Shen, M.Ortega-Nanos, S.Sheriff, J.A.Newitt, P.A.Mcdonnell, N.Burford, C.R.Fairchild, W.Vaccaro, Z.Chen, R.M.Borzilleri, J.Naglich, L.J.Lombardo, M.Gottardis, G.L.Trainor, D.L.Roussell. Inhibitors of Human Mitotic Kinesin EG5: Characterization of the 4-Phenyl-Tetrahydroisoquinoline Lead Series Bioorg.Med.Chem.Lett. V. 16 2095 2006.
ISSN: ISSN 0960-894X
PubMed: 16458511
DOI: 10.1016/J.BMCL.2006.01.056