Magnesium in PDB 7mig: Human CTPS1 Bound to Inhibitor T35

All present enzymatic activity of Human CTPS1 Bound to Inhibitor T35:
6.3.4.2;

The structure of Human CTPS1 Bound to Inhibitor T35 also contains other interesting chemical elements:

Fluorine

(F)

12 atoms

The binding sites of Magnesium atom in the Human CTPS1 Bound to Inhibitor T35 (pdb code 7mig). 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 T35, PDB code: 7mig:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Human CTPS1 Bound to Inhibitor T35


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 T35 within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg603 b:30.3 occ:1.00 O3G C:UTP604 1.9 33.2 1.0 O1A C:UTP604 2.0 33.2 1.0 O1B C:UTP604 2.0 33.2 1.0 PB C:UTP604 3.0 33.2 1.0 PA C:UTP604 3.1 33.2 1.0 HZ1 C:LYS193 3.1 0.0 1.0 O3A C:UTP604 3.1 33.2 1.0 PG C:UTP604 3.2 33.2 1.0 O3B C:UTP604 3.3 33.2 1.0 HE3 C:LYS229 3.7 0.0 1.0 O5' C:UTP604 3.7 33.2 1.0 O2G C:UTP604 3.9 33.2 1.0 HZ1 C:LYS229 3.9 0.0 1.0 NZ C:LYS193 4.0 36.8 1.0 HZ3 C:LYS193 4.2 0.0 1.0 HZ2 C:LYS193 4.2 0.0 1.0 HD3 C:LYS229 4.3 0.0 1.0 H5'1 C:UTP604 4.3 0.0 1.0 H5'2 C:UTP604 4.3 0.0 1.0 O1G C:UTP604 4.4 33.2 1.0 C5' C:UTP604 4.4 33.2 1.0 O2A C:UTP604 4.4 33.2 1.0 O2B C:UTP604 4.4 33.2 1.0 CE C:LYS229 4.5 38.0 1.0 NZ C:LYS229 4.7 38.0 1.0 HG A:SER12 4.7 0.0 1.0 CD C:LYS229 4.8 38.0 1.0 HD2 C:LYS229 4.9 0.0 1.0 HD2 C:LYS193 4.9 0.0 1.0 OE2 C:GLU191 5.0 41.8 1.0

Magnesium binding site 2 out of 4 in the Human CTPS1 Bound to Inhibitor T35


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 T35 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg601 b:30.3 occ:1.00 O3G A:UTP602 1.9 33.2 1.0 O2A A:UTP602 2.0 33.2 1.0 O2B A:UTP602 2.0 33.2 1.0 PB A:UTP602 3.0 33.2 1.0 PA A:UTP602 3.1 33.2 1.0 HZ2 A:LYS193 3.1 0.0 1.0 O3A A:UTP602 3.1 33.2 1.0 PG A:UTP602 3.2 33.2 1.0 O3B A:UTP602 3.3 33.2 1.0 HE3 A:LYS229 3.7 0.0 1.0 O5' A:UTP602 3.7 33.2 1.0 HZ3 A:LYS229 3.9 0.0 1.0 O1G A:UTP602 3.9 33.2 1.0 NZ A:LYS193 4.0 36.8 1.0 HZ1 A:LYS193 4.2 0.0 1.0 HD3 A:LYS229 4.2 0.0 1.0 HZ3 A:LYS193 4.2 0.0 1.0 H5'2 A:UTP602 4.3 0.0 1.0 H5'1 A:UTP602 4.3 0.0 1.0 O2G A:UTP602 4.4 33.2 1.0 C5' A:UTP602 4.4 33.2 1.0 O1A A:UTP602 4.4 33.2 1.0 O1B A:UTP602 4.4 33.2 1.0 CE A:LYS229 4.5 38.0 1.0 NZ A:LYS229 4.7 38.0 1.0 HG C:SER12 4.7 0.0 1.0 CD A:LYS229 4.8 38.0 1.0 HD2 A:LYS229 4.9 0.0 1.0 HD2 A:LYS193 5.0 0.0 1.0

Magnesium binding site 3 out of 4 in the Human CTPS1 Bound to Inhibitor T35


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 T35 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg603 b:30.3 occ:1.00 O3G B:UTP604 1.9 33.2 1.0 O2A B:UTP604 2.0 33.2 1.0 O2B B:UTP604 2.0 33.2 1.0 PB B:UTP604 3.0 33.2 1.0 PA B:UTP604 3.1 33.2 1.0 HZ1 B:LYS193 3.1 0.0 1.0 O3A B:UTP604 3.1 33.2 1.0 PG B:UTP604 3.2 33.2 1.0 O3B B:UTP604 3.3 33.2 1.0 HE3 B:LYS229 3.7 0.0 1.0 O5' B:UTP604 3.7 33.2 1.0 O1G B:UTP604 3.9 33.2 1.0 HZ3 B:LYS229 4.0 0.0 1.0 NZ B:LYS193 4.0 36.8 1.0 HZ3 B:LYS193 4.1 0.0 1.0 HZ2 B:LYS193 4.2 0.0 1.0 HD3 B:LYS229 4.3 0.0 1.0 H5'1 B:UTP604 4.3 0.0 1.0 H5'2 B:UTP604 4.3 0.0 1.0 O2G B:UTP604 4.4 33.2 1.0 C5' B:UTP604 4.4 33.2 1.0 O1A B:UTP604 4.4 33.2 1.0 O1B B:UTP604 4.4 33.2 1.0 CE B:LYS229 4.5 38.0 1.0 NZ B:LYS229 4.7 38.0 1.0 HG E:SER12 4.7 0.0 1.0 CD B:LYS229 4.8 38.0 1.0 HD2 B:LYS229 4.9 0.0 1.0 HD2 B:LYS193 4.9 0.0 1.0

Magnesium binding site 4 out of 4 in the Human CTPS1 Bound to Inhibitor T35


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 T35 within 5.0Å range: probe atom residue distance (Å) B Occ E:Mg601 b:30.3 occ:1.00 O3G E:UTP602 1.9 33.2 1.0 O1A E:UTP602 2.0 33.2 1.0 O1B E:UTP602 2.0 33.2 1.0 PB E:UTP602 3.0 33.2 1.0 PA E:UTP602 3.1 33.2 1.0 HZ3 E:LYS193 3.1 0.0 1.0 O3A E:UTP602 3.1 33.2 1.0 PG E:UTP602 3.2 33.2 1.0 O3B E:UTP602 3.3 33.2 1.0 HE3 E:LYS229 3.7 0.0 1.0 O5' E:UTP602 3.7 33.2 1.0 O2G E:UTP602 3.9 33.2 1.0 NZ E:LYS193 4.0 36.8 1.0 HZ1 E:LYS229 4.0 0.0 1.0 HZ2 E:LYS193 4.1 0.0 1.0 HZ1 E:LYS193 4.2 0.0 1.0 H5'1 E:UTP602 4.3 0.0 1.0 HD3 E:LYS229 4.3 0.0 1.0 H5'2 E:UTP602 4.3 0.0 1.0 O1G E:UTP602 4.4 33.2 1.0 C5' E:UTP602 4.4 33.2 1.0 O2A E:UTP602 4.4 33.2 1.0 O2B E:UTP602 4.4 33.2 1.0 CE E:LYS229 4.5 38.0 1.0 NZ E:LYS229 4.7 38.0 1.0 HG B:SER12 4.7 0.0 1.0 CD E:LYS229 4.8 38.0 1.0 HD2 E:LYS229 4.9 0.0 1.0 HD2 E:LYS193 4.9 0.0 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