Magnesium in PDB 7mh0: Human CTPS1 Bound to Ctp

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

The binding sites of Magnesium atom in the Human CTPS1 Bound to Ctp (pdb code 7mh0). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 8 binding sites of Magnesium where determined in the Human CTPS1 Bound to Ctp, PDB code: 7mh0:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Magnesium binding site 1 out of 8 in the Human CTPS1 Bound to Ctp


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 Ctp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg602 b:0.0 occ:1.00 OD2 A:ASP70 2.0 0.0 1.0 O2G A:CTP601 2.2 0.0 1.0 O1A A:CTP601 2.6 0.0 1.0 CG A:ASP70 3.1 0.0 1.0 O2B A:CTP601 3.2 0.0 1.0 PG A:CTP601 3.4 0.0 1.0 OD1 A:ASP70 3.5 0.0 1.0 O1G A:CTP601 3.7 0.0 1.0 HA3 A:GLY17 3.7 0.0 1.0 HE3 A:LYS38 3.8 0.0 1.0 PA A:CTP601 3.9 0.0 1.0 PB A:CTP601 4.0 0.0 1.0 O3A A:CTP601 4.0 0.0 1.0 HB3 A:ASP70 4.1 0.0 1.0 H A:GLY17 4.1 0.0 1.0 O3B A:CTP601 4.1 0.0 1.0 HE2 A:LYS38 4.2 0.0 1.0 CB A:ASP70 4.3 0.0 1.0 HZ2 A:LYS38 4.4 0.0 1.0 H5'2 A:CTP601 4.4 0.0 1.0 CE A:LYS38 4.5 0.0 1.0 OE2 A:GLU146 4.5 0.0 1.0 CA A:GLY17 4.6 0.0 1.0 O3G A:CTP601 4.7 0.0 1.0 N A:GLY17 4.7 0.0 1.0 O2A A:CTP601 4.9 0.0 1.0 HB2 A:ASP70 4.9 0.0 1.0 H5'1 A:CTP601 4.9 0.0 1.0 HA2 A:GLY15 4.9 0.0 1.0 HD21 A:ASN73 4.9 0.0 1.0 O5' A:CTP601 5.0 0.0 1.0 NZ A:LYS38 5.0 0.0 1.0 C5' A:CTP601 5.0 0.0 1.0

Magnesium binding site 2 out of 8 in the Human CTPS1 Bound to Ctp


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 Ctp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg604 b:0.0 occ:1.00 O2A B:CTP604 2.1 0.0 1.0 O1G B:CTP604 2.2 0.0 1.0 O1B B:CTP604 2.3 0.0 1.0 HZ1 A:LYS193 3.1 0.0 1.0 HZ2 A:LYS229 3.4 0.0 1.0 PA B:CTP604 3.4 0.0 1.0 PB B:CTP604 3.5 0.0 1.0 PG B:CTP604 3.5 0.0 1.0 OE2 A:GLU191 3.5 0.0 1.0 HZ2 A:LYS193 3.7 0.0 1.0 HZ3 A:LYS229 3.8 0.0 1.0 O3A B:CTP604 3.9 0.0 1.0 NZ A:LYS193 3.9 0.0 1.0 O3B B:CTP604 3.9 0.0 1.0 NZ A:LYS229 4.0 0.0 1.0 O2G B:CTP604 4.1 0.0 1.0 HD2 A:LYS193 4.1 0.0 1.0 HZ1 A:LYS229 4.3 0.0 1.0 O1A B:CTP604 4.4 0.0 1.0 HZ3 A:LYS193 4.4 0.0 1.0 O5' B:CTP604 4.5 0.0 1.0 H5'2 B:CTP604 4.6 0.0 1.0 HD3 A:LYS193 4.6 0.0 1.0 H5'1 B:CTP604 4.7 0.0 1.0 O3G B:CTP604 4.7 0.0 1.0 CD A:GLU191 4.7 0.0 1.0 CD A:LYS193 4.7 0.0 1.0 O2B B:CTP604 4.8 0.0 1.0 C5' B:CTP604 4.9 0.0 1.0 CE A:LYS193 4.9 0.0 1.0

Magnesium binding site 3 out of 8 in the Human CTPS1 Bound to Ctp


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 Ctp within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg601 b:0.0 occ:1.00 O1A A:CTP603 2.1 0.0 1.0 O3G A:CTP603 2.2 0.0 1.0 O2B A:CTP603 2.3 0.0 1.0 HZ1 B:LYS193 3.0 0.0 1.0 HZ2 B:LYS229 3.4 0.0 1.0 PA A:CTP603 3.4 0.0 1.0 PB A:CTP603 3.5 0.0 1.0 PG A:CTP603 3.5 0.0 1.0 OE2 B:GLU191 3.5 0.0 1.0 HZ2 B:LYS193 3.7 0.0 1.0 HZ3 B:LYS229 3.8 0.0 1.0 NZ B:LYS193 3.8 0.0 1.0 O3A A:CTP603 3.9 0.0 1.0 O3B A:CTP603 3.9 0.0 1.0 O1G A:CTP603 4.0 0.0 1.0 NZ B:LYS229 4.1 0.0 1.0 HD2 B:LYS193 4.1 0.0 1.0 HZ1 B:LYS229 4.4 0.0 1.0 HZ3 B:LYS193 4.4 0.0 1.0 O2A A:CTP603 4.4 0.0 1.0 O5' A:CTP603 4.5 0.0 1.0 HD3 B:LYS193 4.6 0.0 1.0 H5'2 A:CTP603 4.6 0.0 1.0 CD B:GLU191 4.7 0.0 1.0 H5'1 A:CTP603 4.7 0.0 1.0 O2G A:CTP603 4.7 0.0 1.0 CD B:LYS193 4.7 0.0 1.0 O1B A:CTP603 4.8 0.0 1.0 C5' A:CTP603 4.9 0.0 1.0 CE B:LYS193 4.9 0.0 1.0

Magnesium binding site 4 out of 8 in the Human CTPS1 Bound to Ctp


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 Ctp within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg603 b:0.0 occ:1.00 OD2 B:ASP70 2.0 0.0 1.0 O1G B:CTP602 2.2 0.0 1.0 O2A B:CTP602 2.6 0.0 1.0 CG B:ASP70 3.1 0.0 1.0 O1B B:CTP602 3.2 0.0 1.0 PG B:CTP602 3.4 0.0 1.0 OD1 B:ASP70 3.5 0.0 1.0 O3G B:CTP602 3.7 0.0 1.0 HA3 B:GLY17 3.7 0.0 1.0 HE3 B:LYS38 3.8 0.0 1.0 PA B:CTP602 3.9 0.0 1.0 PB B:CTP602 4.0 0.0 1.0 O3A B:CTP602 4.0 0.0 1.0 HB3 B:ASP70 4.1 0.0 1.0 H B:GLY17 4.1 0.0 1.0 O3B B:CTP602 4.1 0.0 1.0 HE2 B:LYS38 4.2 0.0 1.0 CB B:ASP70 4.3 0.0 1.0 HZ2 B:LYS38 4.4 0.0 1.0 H5'2 B:CTP602 4.4 0.0 1.0 CE B:LYS38 4.5 0.0 1.0 OE2 B:GLU146 4.5 0.0 1.0 CA B:GLY17 4.6 0.0 1.0 O2G B:CTP602 4.7 0.0 1.0 N B:GLY17 4.7 0.0 1.0 O1A B:CTP602 4.9 0.0 1.0 HB2 B:ASP70 4.9 0.0 1.0 H5'1 B:CTP602 4.9 0.0 1.0 HA2 B:GLY15 4.9 0.0 1.0 HD21 B:ASN73 4.9 0.0 1.0 O5' B:CTP602 5.0 0.0 1.0 NZ B:LYS38 5.0 0.0 1.0 C5' B:CTP602 5.0 0.0 1.0

Magnesium binding site 5 out of 8 in the Human CTPS1 Bound to Ctp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of Human CTPS1 Bound to Ctp within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg602 b:0.0 occ:1.00 OD2 C:ASP70 2.0 0.0 1.0 O1G C:CTP601 2.2 0.0 1.0 O2A C:CTP601 2.6 0.0 1.0 CG C:ASP70 3.1 0.0 1.0 O1B C:CTP601 3.2 0.0 1.0 PG C:CTP601 3.4 0.0 1.0 OD1 C:ASP70 3.5 0.0 1.0 O3G C:CTP601 3.7 0.0 1.0 HA3 C:GLY17 3.7 0.0 1.0 HE3 C:LYS38 3.8 0.0 1.0 PA C:CTP601 3.9 0.0 1.0 PB C:CTP601 4.0 0.0 1.0 O3A C:CTP601 4.0 0.0 1.0 HB3 C:ASP70 4.1 0.0 1.0 H C:GLY17 4.1 0.0 1.0 O3B C:CTP601 4.1 0.0 1.0 HE2 C:LYS38 4.2 0.0 1.0 CB C:ASP70 4.3 0.0 1.0 HZ2 C:LYS38 4.4 0.0 1.0 H5'2 C:CTP601 4.4 0.0 1.0 CE C:LYS38 4.5 0.0 1.0 OE2 C:GLU146 4.5 0.0 1.0 CA C:GLY17 4.6 0.0 1.0 O2G C:CTP601 4.7 0.0 1.0 N C:GLY17 4.7 0.0 1.0 O1A C:CTP601 4.9 0.0 1.0 HB2 C:ASP70 4.9 0.0 1.0 H5'1 C:CTP601 4.9 0.0 1.0 HA2 C:GLY15 4.9 0.0 1.0 HD21 C:ASN73 4.9 0.0 1.0 O5' C:CTP601 5.0 0.0 1.0 NZ C:LYS38 5.0 0.0 1.0 C5' C:CTP601 5.0 0.0 1.0

Magnesium binding site 6 out of 8 in the Human CTPS1 Bound to Ctp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 6 of Human CTPS1 Bound to Ctp within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg604 b:0.0 occ:1.00 O1A D:CTP604 2.1 0.0 1.0 O3G D:CTP604 2.2 0.0 1.0 O2B D:CTP604 2.3 0.0 1.0 HZ1 C:LYS193 3.0 0.0 1.0 PA D:CTP604 3.4 0.0 1.0 HZ2 C:LYS229 3.4 0.0 1.0 PB D:CTP604 3.5 0.0 1.0 PG D:CTP604 3.5 0.0 1.0 OE2 C:GLU191 3.5 0.0 1.0 HZ2 C:LYS193 3.7 0.0 1.0 HZ3 C:LYS229 3.8 0.0 1.0 NZ C:LYS193 3.8 0.0 1.0 O3A D:CTP604 3.9 0.0 1.0 O3B D:CTP604 3.9 0.0 1.0 O1G D:CTP604 4.0 0.0 1.0 HD2 C:LYS193 4.1 0.0 1.0 NZ C:LYS229 4.1 0.0 1.0 HZ3 C:LYS193 4.4 0.0 1.0 HZ1 C:LYS229 4.4 0.0 1.0 O2A D:CTP604 4.4 0.0 1.0 O5' D:CTP604 4.5 0.0 1.0 HD3 C:LYS193 4.5 0.0 1.0 H5'2 D:CTP604 4.6 0.0 1.0 CD C:GLU191 4.7 0.0 1.0 CD C:LYS193 4.7 0.0 1.0 H5'1 D:CTP604 4.7 0.0 1.0 O2G D:CTP604 4.7 0.0 1.0 O1B D:CTP604 4.8 0.0 1.0 C5' D:CTP604 4.9 0.0 1.0 CE C:LYS193 4.9 0.0 1.0

Magnesium binding site 7 out of 8 in the Human CTPS1 Bound to Ctp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 7 of Human CTPS1 Bound to Ctp within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg601 b:0.0 occ:1.00 O2A C:CTP603 2.1 0.0 1.0 O1G C:CTP603 2.2 0.0 1.0 O1B C:CTP603 2.3 0.0 1.0 HZ1 D:LYS193 3.0 0.0 1.0 PA C:CTP603 3.4 0.0 1.0 HZ2 D:LYS229 3.4 0.0 1.0 PB C:CTP603 3.5 0.0 1.0 PG C:CTP603 3.5 0.0 1.0 OE2 D:GLU191 3.5 0.0 1.0 HZ2 D:LYS193 3.7 0.0 1.0 HZ3 D:LYS229 3.8 0.0 1.0 NZ D:LYS193 3.8 0.0 1.0 O3A C:CTP603 3.9 0.0 1.0 O3B C:CTP603 3.9 0.0 1.0 O2G C:CTP603 4.0 0.0 1.0 NZ D:LYS229 4.1 0.0 1.0 HD2 D:LYS193 4.1 0.0 1.0 HZ1 D:LYS229 4.4 0.0 1.0 HZ3 D:LYS193 4.4 0.0 1.0 O1A C:CTP603 4.4 0.0 1.0 O5' C:CTP603 4.5 0.0 1.0 HD3 D:LYS193 4.5 0.0 1.0 H5'2 C:CTP603 4.6 0.0 1.0 CD D:GLU191 4.7 0.0 1.0 H5'1 C:CTP603 4.7 0.0 1.0 O3G C:CTP603 4.7 0.0 1.0 CD D:LYS193 4.7 0.0 1.0 O2B C:CTP603 4.8 0.0 1.0 C5' C:CTP603 4.9 0.0 1.0 CE D:LYS193 4.9 0.0 1.0

Magnesium binding site 8 out of 8 in the Human CTPS1 Bound to Ctp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 8 of Human CTPS1 Bound to Ctp within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg603 b:0.0 occ:1.00 OD2 D:ASP70 2.0 0.0 1.0 O2G D:CTP602 2.2 0.0 1.0 O1A D:CTP602 2.6 0.0 1.0 CG D:ASP70 3.1 0.0 1.0 O2B D:CTP602 3.2 0.0 1.0 PG D:CTP602 3.4 0.0 1.0 OD1 D:ASP70 3.5 0.0 1.0 O1G D:CTP602 3.7 0.0 1.0 HA3 D:GLY17 3.7 0.0 1.0 HE3 D:LYS38 3.8 0.0 1.0 PA D:CTP602 3.9 0.0 1.0 PB D:CTP602 4.0 0.0 1.0 O3A D:CTP602 4.0 0.0 1.0 HB3 D:ASP70 4.1 0.0 1.0 H D:GLY17 4.1 0.0 1.0 O3B D:CTP602 4.1 0.0 1.0 HE2 D:LYS38 4.2 0.0 1.0 CB D:ASP70 4.3 0.0 1.0 HZ2 D:LYS38 4.4 0.0 1.0 H5'2 D:CTP602 4.4 0.0 1.0 CE D:LYS38 4.5 0.0 1.0 OE2 D:GLU146 4.5 0.0 1.0 CA D:GLY17 4.6 0.0 1.0 O3G D:CTP602 4.7 0.0 1.0 N D:GLY17 4.7 0.0 1.0 O2A D:CTP602 4.9 0.0 1.0 HB2 D:ASP70 4.9 0.0 1.0 H5'1 D:CTP602 4.9 0.0 1.0 HA2 D:GLY15 4.9 0.0 1.0 HD21 D:ASN73 4.9 0.0 1.0 O5' D:CTP602 5.0 0.0 1.0 NZ D:LYS38 5.0 0.0 1.0 C5' D:CTP602 5.0 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