Magnesium in PDB 7mu5: Human DCTPP1 Bound to Triptolide

All present enzymatic activity of Human DCTPP1 Bound to Triptolide:
3.6.1.12;

The structure of Human DCTPP1 Bound to Triptolide, PDB code: 7mu5 was solved by G.Hauk, J.M.Berger, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.45 / 2.20
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	58.163, 60.924, 73.458, 91.46, 101.31, 104.13
R / Rfree (%)	18.4 / 23.5

The binding sites of Magnesium atom in the Human DCTPP1 Bound to Triptolide (pdb code 7mu5). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 6 binding sites of Magnesium where determined in the Human DCTPP1 Bound to Triptolide, PDB code: 7mu5:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6;

Magnesium binding site 1 out of 6 in the Human DCTPP1 Bound to Triptolide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Human DCTPP1 Bound to Triptolide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg201 b:35.9 occ:1.00 OE1 A:GLU63 2.3 39.7 1.0 OE1 A:GLU66 2.3 46.4 1.0 O A:HOH342 2.4 49.9 1.0 OD2 A:ASP98 2.5 34.8 1.0 OE1 A:GLU95 2.9 46.0 1.0 OE2 A:GLU95 3.1 44.5 1.0 CD A:GLU63 3.2 37.9 1.0 OE2 A:GLU63 3.3 42.8 1.0 CD A:GLU95 3.4 48.1 1.0 CG A:ASP98 3.5 36.5 1.0 CD A:GLU66 3.6 52.0 1.0 HB2 A:ASP98 3.7 39.1 1.0 HB3 A:ASP98 3.9 39.1 1.0 CB A:ASP98 3.9 32.6 1.0 HA A:GLU95 4.0 40.6 1.0 HB2 A:GLU66 4.2 43.5 1.0 OE2 A:GLU66 4.3 55.7 1.0 HZ2 C:LYS121 4.3 50.5 1.0 HE3 C:LYS121 4.4 46.8 1.0 HA A:GLU63 4.4 39.2 1.0 HB3 A:GLU66 4.4 43.5 1.0 OD1 A:ASP98 4.5 37.4 1.0 CG A:GLU63 4.6 34.8 1.0 HB3 A:GLU63 4.6 38.6 1.0 CB A:GLU66 4.6 36.3 1.0 CG A:GLU66 4.6 40.7 1.0 HE2 C:LYS121 4.7 46.8 1.0 CG A:GLU95 4.8 34.4 1.0 CE C:LYS121 4.9 39.0 1.0 O A:GLU94 4.9 31.1 1.0 CA A:GLU95 4.9 33.9 1.0 NZ C:LYS121 5.0 42.1 1.0 HG3 A:GLU66 5.0 48.8 1.0 HG3 A:GLU63 5.0 41.8 1.0 CB A:GLU63 5.0 32.2 1.0

Magnesium binding site 2 out of 6 in the Human DCTPP1 Bound to Triptolide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Human DCTPP1 Bound to Triptolide within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg201 b:34.7 occ:1.00 OE1 B:GLU66 2.2 48.5 1.0 OE1 B:GLU63 2.3 38.8 1.0 O B:HOH325 2.3 43.7 1.0 OE1 B:GLU95 2.3 42.8 1.0 OD2 B:ASP98 2.4 40.9 1.0 OE2 B:GLU95 2.8 50.2 1.0 CD B:GLU95 2.9 40.8 1.0 CD B:GLU63 3.1 37.6 1.0 OE2 B:GLU63 3.3 44.5 1.0 CD B:GLU66 3.4 48.0 1.0 CG B:ASP98 3.5 36.4 1.0 HB2 B:ASP98 3.7 39.5 1.0 HA B:GLU95 3.9 39.5 1.0 HB3 B:ASP98 3.9 39.5 1.0 CB B:ASP98 3.9 32.9 1.0 OE2 B:GLU66 4.1 57.0 1.0 HB2 B:GLU66 4.1 43.1 1.0 HB3 B:GLU66 4.3 43.1 1.0 HA B:GLU63 4.4 37.7 1.0 CG B:GLU95 4.4 35.7 1.0 HE3 D:LYS121 4.4 46.3 1.0 O B:HOH332 4.5 50.0 1.0 OD1 B:ASP98 4.5 37.3 1.0 CG B:GLU66 4.5 41.5 1.0 CG B:GLU63 4.5 34.6 1.0 CB B:GLU66 4.5 35.9 1.0 HZ3 D:LYS121 4.7 48.6 1.0 HB3 B:GLU63 4.7 37.9 1.0 CA B:GLU95 4.8 33.0 1.0 HG3 B:GLU63 4.8 41.5 1.0 HG2 B:GLU95 4.9 42.8 1.0 HG3 B:GLU66 4.9 49.7 1.0 HG3 B:GLU95 4.9 42.8 1.0 HB3 B:GLU95 4.9 38.6 1.0 HE2 D:LYS121 4.9 46.3 1.0 CB B:GLU95 5.0 32.2 1.0

Magnesium binding site 3 out of 6 in the Human DCTPP1 Bound to Triptolide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Human DCTPP1 Bound to Triptolide within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg201 b:43.8 occ:1.00 OE2 C:GLU95 2.3 53.8 1.0 O C:HOH321 2.5 45.8 1.0 OE1 C:GLU63 2.5 41.4 1.0 OE1 C:GLU95 2.6 52.3 1.0 OD2 C:ASP98 2.6 42.9 1.0 OE1 C:GLU66 2.6 53.9 1.0 CD C:GLU95 2.8 49.4 1.0 CD C:GLU63 3.3 38.3 1.0 OE2 C:GLU63 3.4 47.8 1.0 CD C:GLU66 3.5 51.9 1.0 CG C:ASP98 3.6 39.5 1.0 HZ3 A:LYS121 3.7 57.0 1.0 OE2 C:GLU66 3.9 57.3 1.0 HB2 C:ASP98 3.9 41.5 1.0 HA C:GLU95 4.0 40.5 1.0 HB3 C:ASP98 4.1 41.5 1.0 CB C:ASP98 4.1 34.6 1.0 HZ1 A:LYS121 4.2 57.0 1.0 CG C:GLU95 4.3 39.1 1.0 NZ A:LYS121 4.4 47.6 1.0 HB2 C:GLU66 4.4 45.8 1.0 HA C:GLU63 4.5 36.7 1.0 HB3 C:GLU66 4.5 45.8 1.0 HG2 C:GLU95 4.6 46.9 1.0 OD1 C:ASP98 4.6 40.1 1.0 CG C:GLU63 4.7 35.6 1.0 CG C:GLU66 4.7 43.4 1.0 HB3 C:GLU63 4.7 37.1 1.0 HG3 C:GLU95 4.8 46.9 1.0 CB C:GLU66 4.8 38.2 1.0 HZ2 A:LYS121 4.8 57.0 1.0 CA C:GLU95 4.9 33.8 1.0 HG3 C:GLU63 5.0 42.7 1.0

Magnesium binding site 4 out of 6 in the Human DCTPP1 Bound to Triptolide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Human DCTPP1 Bound to Triptolide within 5.0Å range: probe atom residue distance (Å) B Occ E:Mg201 b:32.8 occ:1.00 OE1 E:GLU66 2.3 46.5 1.0 O E:HOH318 2.3 46.6 1.0 OE1 E:GLU63 2.4 40.2 1.0 OD2 E:ASP98 2.4 41.0 1.0 OE1 E:GLU95 2.4 41.0 1.0 O E:HOH323 2.5 44.8 1.0 CD E:GLU95 3.2 41.8 1.0 OE2 E:GLU95 3.3 44.8 1.0 CD E:GLU63 3.4 39.6 1.0 CG E:ASP98 3.4 40.8 1.0 CD E:GLU66 3.5 46.5 1.0 OE2 E:GLU63 3.7 46.3 1.0 HB2 E:ASP98 3.7 44.9 1.0 HB3 E:ASP98 3.9 44.9 1.0 HA E:GLU95 3.9 44.6 1.0 HB2 E:GLU66 3.9 42.5 1.0 CB E:ASP98 3.9 37.5 1.0 HB3 E:GLU66 4.2 42.5 1.0 OE2 E:GLU66 4.2 49.8 1.0 CB E:GLU66 4.4 35.5 1.0 HA E:GLU63 4.4 40.2 1.0 CG E:GLU66 4.5 41.1 1.0 OD1 E:ASP98 4.5 43.1 1.0 HE3 G:LYS121 4.5 62.4 1.0 HZ1 G:LYS121 4.6 61.4 1.0 CG E:GLU95 4.7 36.4 1.0 CG E:GLU63 4.7 37.1 1.0 HG3 E:GLU66 4.8 49.3 1.0 CA E:GLU95 4.8 37.2 1.0 HB3 E:GLU63 4.8 40.5 1.0 HG3 E:GLU63 5.0 44.5 1.0

Magnesium binding site 5 out of 6 in the Human DCTPP1 Bound to Triptolide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of Human DCTPP1 Bound to Triptolide within 5.0Å range: probe atom residue distance (Å) B Occ F:Mg201 b:39.8 occ:1.00 O F:HOH310 2.2 51.8 1.0 OE1 F:GLU95 2.4 45.1 1.0 OE1 F:GLU63 2.4 45.0 1.0 OE1 F:GLU66 2.4 53.5 1.0 OD2 F:ASP98 2.5 43.9 1.0 O H:HOH207 2.7 48.2 1.0 OE2 F:GLU95 2.9 54.2 1.0 CD F:GLU95 3.0 45.0 1.0 CD F:GLU63 3.3 42.8 1.0 CD F:GLU66 3.4 58.0 1.0 CG F:ASP98 3.5 46.3 1.0 OE2 F:GLU63 3.6 52.6 1.0 HB2 F:ASP98 3.7 48.1 1.0 HZ1 H:LYS121 3.9 59.6 1.0 HA F:GLU95 3.9 47.4 1.0 HB3 F:ASP98 3.9 48.1 1.0 OE2 F:GLU66 3.9 64.1 1.0 CB F:ASP98 4.0 40.1 1.0 HB3 F:GLU66 4.1 48.1 1.0 HB2 F:GLU66 4.1 48.1 1.0 HZ2 H:LYS121 4.3 59.6 1.0 CB F:GLU66 4.4 40.1 1.0 HA F:GLU63 4.4 41.5 1.0 CG F:GLU66 4.5 48.0 1.0 NZ H:LYS121 4.5 49.7 1.0 CG F:GLU95 4.5 41.6 1.0 OD1 F:ASP98 4.6 44.2 1.0 HB3 F:GLU63 4.7 43.3 1.0 CG F:GLU63 4.7 38.9 1.0 CA F:GLU95 4.8 39.5 1.0 HG3 F:GLU95 5.0 49.8 1.0 HG2 F:GLU66 5.0 57.5 1.0

Magnesium binding site 6 out of 6 in the Human DCTPP1 Bound to Triptolide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 6 of Human DCTPP1 Bound to Triptolide within 5.0Å range: probe atom residue distance (Å) B Occ G:Mg201 b:62.0 occ:1.00 OE2 G:GLU63 2.6 58.7 1.0 OE1 G:GLU63 2.6 55.3 1.0 OD2 G:ASP98 2.7 49.6 1.0 CD G:GLU63 2.9 49.6 1.0 OE2 G:GLU66 3.2 70.6 1.0 HG3 G:GLU95 3.4 54.8 1.0 HG2 G:GLU95 3.6 54.8 1.0 HA G:GLU95 3.6 45.1 1.0 CG G:ASP98 3.8 47.4 1.0 HZ3 E:LYS121 3.8 68.6 1.0 HB2 G:ASP98 3.8 46.4 1.0 CG G:GLU95 3.9 45.7 1.0 CD G:GLU66 4.0 64.4 1.0 CB G:ASP98 4.3 38.7 1.0 HG2 G:GLU94 4.3 57.7 1.0 HB3 G:ASP98 4.4 46.4 1.0 OE1 G:GLU66 4.4 65.3 1.0 CG G:GLU63 4.4 41.0 1.0 CA G:GLU95 4.5 37.6 1.0 NZ E:LYS121 4.5 57.2 1.0 HZ1 E:LYS121 4.6 68.6 1.0 HG3 G:GLU63 4.6 49.2 1.0 HZ2 E:LYS121 4.8 68.6 1.0 HB2 G:GLU66 4.8 53.2 1.0 O G:GLU94 4.8 30.8 1.0 CB G:GLU95 4.8 36.9 1.0 OD1 G:ASP98 4.8 46.1 1.0 HG2 G:GLU63 4.9 49.2 1.0 HA G:GLU63 4.9 43.4 1.0 HB3 G:GLU66 4.9 53.2 1.0 N G:GLU95 4.9 37.0 1.0

J.Liu, Q.-L.He, J.Zhou, R.V.Chikarmane, G.Hauk, A.Rachakonda, A.M.Vaghasia, N.Castagna, R.C.Steinberg, N.M.Anders, T.M.Wanjiku, P.Nuhn, J.S.Shim, H.Giovinazzo, D.M.Esopi, K.Kim, J.Coulter, R.Wang, J.Zhou, M.A.Rudek, J.M.Berger, J.O.Liu, W.G.Nelson, S.Yegnasubramanian. Triptolide Sensitizes Cancer Cells to Nucleoside Dna Methyltransferase Inhibitors Through Inhibition of DCTPP1 Mediated Cell-Intrinsic Resistance To Be Published.