Magnesium in PDB 7mif: Human CTPS1 Bound to Inhibitor R80

All present enzymatic activity of Human CTPS1 Bound to Inhibitor R80:
6.3.4.2;

The binding sites of Magnesium atom in the Human CTPS1 Bound to Inhibitor R80 (pdb code 7mif). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Human CTPS1 Bound to Inhibitor R80, PDB code: 7mif:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Human CTPS1 Bound to Inhibitor R80


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Human CTPS1 Bound to Inhibitor R80 within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg603 b:43.8 occ:1.00 O3G C:UTP604 1.9 46.2 1.0 O1A C:UTP604 2.0 46.2 1.0 O1B C:UTP604 2.0 46.2 1.0 HZ1 C:LYS193 2.9 48.7 1.0 PB C:UTP604 3.0 46.2 1.0 PA C:UTP604 3.1 46.2 1.0 HZ3 C:LYS193 3.2 48.7 1.0 O3A C:UTP604 3.2 46.2 1.0 PG C:UTP604 3.2 46.2 1.0 O3B C:UTP604 3.3 46.2 1.0 H5'2 C:UTP604 3.4 0.0 1.0 NZ C:LYS193 3.5 48.7 1.0 HZ2 C:LYS193 4.0 48.7 1.0 O2G C:UTP604 4.1 46.2 1.0 C5' C:UTP604 4.2 46.2 1.0 O5' C:UTP604 4.2 46.2 1.0 O2A C:UTP604 4.3 46.2 1.0 O1G C:UTP604 4.3 46.2 1.0 HG G:SER12 4.3 45.8 1.0 O2B C:UTP604 4.4 46.2 1.0 H5'1 C:UTP604 4.5 0.0 1.0 HE3 C:LYS193 4.5 48.7 1.0 CE C:LYS193 4.6 48.7 1.0 OG G:SER12 4.7 45.8 1.0 HB2 C:LYS195 5.0 45.3 1.0

Magnesium binding site 2 out of 4 in the Human CTPS1 Bound to Inhibitor R80


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Human CTPS1 Bound to Inhibitor R80 within 5.0Å range: probe atom residue distance (Å) B Occ G:Mg601 b:43.8 occ:1.00 O3G G:UTP602 1.9 46.2 1.0 O2A G:UTP602 2.0 46.2 1.0 O2B G:UTP602 2.0 46.2 1.0 HZ1 G:LYS193 2.9 48.7 1.0 PB G:UTP602 3.0 46.2 1.0 PA G:UTP602 3.1 46.2 1.0 O3A G:UTP602 3.2 46.2 1.0 PG G:UTP602 3.2 46.2 1.0 O3B G:UTP602 3.3 46.2 1.0 H5'2 G:UTP602 3.4 0.0 1.0 HZ3 G:LYS193 3.5 48.7 1.0 NZ G:LYS193 3.6 48.7 1.0 O1G G:UTP602 4.1 46.2 1.0 HZ2 G:LYS193 4.1 48.7 1.0 C5' G:UTP602 4.2 46.2 1.0 O5' G:UTP602 4.2 46.2 1.0 O1A G:UTP602 4.3 46.2 1.0 O2G G:UTP602 4.3 46.2 1.0 HG C:SER12 4.3 45.8 1.0 O1B G:UTP602 4.4 46.2 1.0 H5'1 G:UTP602 4.5 0.0 1.0 HZ3 G:LYS229 4.5 50.0 1.0 HE3 G:LYS229 4.6 50.0 1.0 HE3 G:LYS193 4.6 48.7 1.0 OG C:SER12 4.7 45.8 1.0 CE G:LYS193 4.7 48.7 1.0 HD3 G:LYS229 4.8 50.0 1.0 HB2 G:LYS195 4.9 45.3 1.0

Magnesium binding site 3 out of 4 in the Human CTPS1 Bound to Inhibitor R80


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Human CTPS1 Bound to Inhibitor R80 within 5.0Å range: probe atom residue distance (Å) B Occ H:Mg602 b:43.8 occ:1.00 O3G I:UTP601 1.9 46.2 1.0 O1A I:UTP601 2.0 46.2 1.0 O1B I:UTP601 2.0 46.2 1.0 PB I:UTP601 3.0 46.2 1.0 PA I:UTP601 3.1 46.2 1.0 O3A I:UTP601 3.2 46.2 1.0 HZ1 I:LYS193 3.2 48.7 1.0 PG I:UTP601 3.2 46.2 1.0 O3B I:UTP601 3.3 46.2 1.0 H5'2 I:UTP601 3.4 0.0 1.0 HZ3 I:LYS193 3.8 48.7 1.0 NZ I:LYS193 3.9 48.7 1.0 O2G I:UTP601 4.1 46.2 1.0 C5' I:UTP601 4.2 46.2 1.0 O5' I:UTP601 4.2 46.2 1.0 HE3 I:LYS229 4.3 50.0 1.0 O2A I:UTP601 4.3 46.2 1.0 O1G I:UTP601 4.3 46.2 1.0 HG H:SER12 4.3 45.8 1.0 HZ3 I:LYS229 4.3 50.0 1.0 HZ2 I:LYS193 4.4 48.7 1.0 O2B I:UTP601 4.4 46.2 1.0 H5'1 I:UTP601 4.5 0.0 1.0 OG H:SER12 4.7 45.8 1.0 HD3 I:LYS229 4.7 50.0 1.0 HE3 I:LYS193 5.0 48.7 1.0

Magnesium binding site 4 out of 4 in the Human CTPS1 Bound to Inhibitor R80


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Human CTPS1 Bound to Inhibitor R80 within 5.0Å range: probe atom residue distance (Å) B Occ H:Mg604 b:43.8 occ:1.00 O3G H:UTP605 1.9 46.2 1.0 O2A H:UTP605 2.0 46.2 1.0 O2B H:UTP605 2.0 46.2 1.0 PB H:UTP605 3.0 46.2 1.0 PA H:UTP605 3.1 46.2 1.0 O3A H:UTP605 3.2 46.2 1.0 HZ1 H:LYS193 3.2 48.7 1.0 PG H:UTP605 3.2 46.2 1.0 O3B H:UTP605 3.3 46.2 1.0 H5'2 H:UTP605 3.4 0.0 1.0 HZ3 H:LYS193 3.8 48.7 1.0 NZ H:LYS193 4.0 48.7 1.0 O1G H:UTP605 4.1 46.2 1.0 C5' H:UTP605 4.2 46.2 1.0 O5' H:UTP605 4.2 46.2 1.0 HE3 H:LYS229 4.3 50.0 1.0 O1A H:UTP605 4.3 46.2 1.0 O2G H:UTP605 4.3 46.2 1.0 HG I:SER12 4.3 45.8 1.0 HZ3 H:LYS229 4.3 50.0 1.0 HZ2 H:LYS193 4.4 48.7 1.0 O1B H:UTP605 4.4 46.2 1.0 H5'1 H:UTP605 4.5 0.0 1.0 OG I:SER12 4.7 45.8 1.0 HD3 H:LYS229 4.7 50.0 1.0 HE3 H:LYS193 5.0 48.7 1.0

E.M.Lynch, M.A.Dimattia, S.Albanese, G.C.P.Van Zundert, J.M.Hansen, J.D.Quispe, M.A.Kennedy, A.Verras, K.Borrelli, A.V.Toms, N.Kaila, K.D.Kreutter, J.J.Mcelwee, J.M.Kollman. Structural Basis For Isoform-Specific Inhibition of Human CTPS1. Proc.Natl.Acad.Sci.Usa V. 118 2021.
ISSN: ESSN 1091-6490
PubMed: 34583994
DOI: 10.1073/PNAS.2107968118