Magnesium in PDB 7mgz: Human CTPS1 Bound to Utp, Amppnp, and Glutamine

Enzymatic activity of Human CTPS1 Bound to Utp, Amppnp, and Glutamine

All present enzymatic activity of Human CTPS1 Bound to Utp, Amppnp, and Glutamine:
6.3.4.2;

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Human CTPS1 Bound to Utp, Amppnp, and Glutamine (pdb code 7mgz). 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 Utp, Amppnp, and Glutamine, PDB code: 7mgz:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Magnesium binding site 1 out of 8 in 7mgz

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Magnesium binding site 1 out of 8 in the Human CTPS1 Bound to Utp, Amppnp, and Glutamine


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 Utp, Amppnp, and Glutamine within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Mg603

b:30.0
occ:1.00
OD2 F:ASP70 2.1 32.6 1.0
HE2 F:GLU146 2.1 28.4 1.0
O2B F:ANP604 2.2 10.0 1.0
O1G F:ANP604 2.2 10.0 1.0
PB F:ANP604 2.7 10.0 1.0
N3B F:ANP604 2.7 10.0 1.0
OE2 F:GLU146 2.8 28.4 1.0
PG F:ANP604 2.8 10.0 1.0
HZ3 F:LYS16 2.9 29.6 1.0
HZ2 F:LYS38 2.9 28.7 1.0
CG F:ASP70 3.0 32.6 1.0
HZ1 F:LYS38 3.0 28.7 1.0
O3G F:ANP604 3.2 10.0 1.0
OD1 F:ASP70 3.2 32.6 1.0
H F:GLY17 3.2 30.5 1.0
HA3 F:GLY17 3.3 30.5 1.0
HZ1 F:LYS16 3.3 29.6 1.0
NZ F:LYS38 3.5 28.7 1.0
HNB1 F:ANP604 3.5 10.0 1.0
NZ F:LYS16 3.6 29.6 1.0
O1B F:ANP604 3.7 10.0 1.0
CD F:GLU146 3.8 28.4 1.0
N F:GLY17 3.8 30.5 1.0
O3A F:ANP604 3.9 10.0 1.0
HZ2 F:LYS16 4.0 29.6 1.0
CA F:GLY17 4.0 30.5 1.0
OE1 F:GLU146 4.1 28.4 1.0
HE3 F:LYS38 4.1 28.7 1.0
HZ3 F:LYS38 4.1 28.7 1.0
O2A F:ANP604 4.1 10.0 1.0
PA F:ANP604 4.1 10.0 1.0
O1A F:ANP604 4.2 10.0 1.0
O2G F:ANP604 4.2 10.0 1.0
O4 F:UTP601 4.2 33.3 1.0
HA2 F:GLY17 4.2 30.5 1.0
HB3 F:LYS16 4.4 29.6 1.0
CE F:LYS38 4.4 28.7 1.0
CB F:ASP70 4.4 32.6 1.0
HB2 F:ASP70 4.6 32.6 1.0
HD3 F:LYS38 4.6 28.7 1.0
HE2 F:LYS16 4.6 29.6 1.0
HG2 F:LYS16 4.7 29.6 1.0
CE F:LYS16 4.7 29.6 1.0
HB3 F:ASP70 4.8 32.6 1.0
HA2 F:GLY148 4.8 28.0 1.0
C F:LYS16 4.8 29.6 1.0

Magnesium binding site 2 out of 8 in 7mgz

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Magnesium binding site 2 out of 8 in the Human CTPS1 Bound to Utp, Amppnp, and Glutamine


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 Utp, Amppnp, and Glutamine within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Mg605

b:30.0
occ:1.00
O1G P:UTP602 1.6 33.3 1.0
O1A P:UTP602 2.5 33.3 1.0
HZ3 F:LYS193 2.5 34.5 1.0
HZ3 F:LYS229 3.0 36.9 1.0
O1B P:UTP602 3.0 33.3 1.0
HZ1 F:LYS193 3.0 34.5 1.0
PG P:UTP602 3.0 33.3 1.0
NZ F:LYS193 3.2 34.5 1.0
HZ2 F:LYS229 3.4 36.9 1.0
PA P:UTP602 3.5 33.3 1.0
NZ F:LYS229 3.5 36.9 1.0
HZ1 F:LYS229 3.5 36.9 1.0
HZ2 F:LYS193 3.5 34.5 1.0
O2G P:UTP602 3.7 33.3 1.0
O2A P:UTP602 3.7 33.3 1.0
PB P:UTP602 3.8 33.3 1.0
O3A P:UTP602 3.9 33.3 1.0
O3B P:UTP602 3.9 33.3 1.0
O3G P:UTP602 4.0 33.3 1.0
OE1 F:GLU191 4.0 39.0 1.0
HD2 F:LYS193 4.3 34.5 1.0
HD3 F:LYS193 4.4 34.5 1.0
CE F:LYS193 4.5 34.5 1.0
HE2 P:HIS55 4.6 40.1 1.0
CD F:LYS193 4.6 34.5 1.0
H5'1 P:UTP602 4.7 0.0 1.0
O5' P:UTP602 4.9 33.3 1.0
CE F:LYS229 4.9 36.9 1.0
HB2 P:SER12 5.0 32.5 1.0
HE3 F:LYS193 5.0 34.5 1.0

Magnesium binding site 3 out of 8 in 7mgz

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Magnesium binding site 3 out of 8 in the Human CTPS1 Bound to Utp, Amppnp, and Glutamine


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 Utp, Amppnp, and Glutamine within 5.0Å range:
probe atom residue distance (Å) B Occ
O:Mg603

b:30.0
occ:1.00
OD2 O:ASP70 2.1 32.6 1.0
HE2 O:GLU146 2.1 28.4 1.0
O2B O:ANP604 2.2 10.0 1.0
O1G O:ANP604 2.2 10.0 1.0
PB O:ANP604 2.7 10.0 1.0
N3B O:ANP604 2.7 10.0 1.0
OE2 O:GLU146 2.8 28.4 1.0
PG O:ANP604 2.8 10.0 1.0
HZ3 O:LYS16 2.9 29.6 1.0
HZ2 O:LYS38 2.9 28.7 1.0
CG O:ASP70 3.0 32.6 1.0
HZ1 O:LYS38 3.0 28.7 1.0
O3G O:ANP604 3.2 10.0 1.0
OD1 O:ASP70 3.2 32.6 1.0
H O:GLY17 3.2 30.5 1.0
HA3 O:GLY17 3.3 30.5 1.0
HZ1 O:LYS16 3.3 29.6 1.0
NZ O:LYS38 3.5 28.7 1.0
HNB1 O:ANP604 3.5 10.0 1.0
NZ O:LYS16 3.6 29.6 1.0
O1B O:ANP604 3.7 10.0 1.0
CD O:GLU146 3.8 28.4 1.0
N O:GLY17 3.8 30.5 1.0
O3A O:ANP604 3.9 10.0 1.0
HZ2 O:LYS16 4.0 29.6 1.0
CA O:GLY17 4.0 30.5 1.0
OE1 O:GLU146 4.1 28.4 1.0
HE3 O:LYS38 4.1 28.7 1.0
HZ3 O:LYS38 4.1 28.7 1.0
O2A O:ANP604 4.1 10.0 1.0
PA O:ANP604 4.1 10.0 1.0
O1A O:ANP604 4.2 10.0 1.0
O2G O:ANP604 4.2 10.0 1.0
O4 O:UTP601 4.2 33.3 1.0
HA2 O:GLY17 4.2 30.5 1.0
HB3 O:LYS16 4.4 29.6 1.0
CE O:LYS38 4.4 28.7 1.0
CB O:ASP70 4.4 32.6 1.0
HB2 O:ASP70 4.6 32.6 1.0
HD3 O:LYS38 4.6 28.7 1.0
HE2 O:LYS16 4.6 29.6 1.0
HG2 O:LYS16 4.7 29.6 1.0
CE O:LYS16 4.7 29.6 1.0
HB3 O:ASP70 4.8 32.6 1.0
HA2 O:GLY148 4.8 28.0 1.0
C O:LYS16 4.8 29.6 1.0

Magnesium binding site 4 out of 8 in 7mgz

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Magnesium binding site 4 out of 8 in the Human CTPS1 Bound to Utp, Amppnp, and Glutamine


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 Utp, Amppnp, and Glutamine within 5.0Å range:
probe atom residue distance (Å) B Occ
O:Mg605

b:30.0
occ:1.00
O1G Q:UTP602 1.6 33.3 1.0
O1A Q:UTP602 2.5 33.3 1.0
HZ3 O:LYS193 2.5 34.5 1.0
HZ3 O:LYS229 3.0 36.9 1.0
O1B Q:UTP602 3.0 33.3 1.0
HZ1 O:LYS193 3.0 34.5 1.0
PG Q:UTP602 3.0 33.3 1.0
NZ O:LYS193 3.2 34.5 1.0
HZ2 O:LYS229 3.4 36.9 1.0
PA Q:UTP602 3.5 33.3 1.0
NZ O:LYS229 3.5 36.9 1.0
HZ1 O:LYS229 3.5 36.9 1.0
HZ2 O:LYS193 3.5 34.5 1.0
O2G Q:UTP602 3.7 33.3 1.0
O2A Q:UTP602 3.7 33.3 1.0
PB Q:UTP602 3.8 33.3 1.0
O3A Q:UTP602 3.9 33.3 1.0
O3B Q:UTP602 3.9 33.3 1.0
O3G Q:UTP602 4.0 33.3 1.0
OE1 O:GLU191 4.0 39.0 1.0
HD2 O:LYS193 4.3 34.5 1.0
HD3 O:LYS193 4.4 34.5 1.0
CE O:LYS193 4.5 34.5 1.0
HE2 Q:HIS55 4.6 40.1 1.0
CD O:LYS193 4.6 34.5 1.0
H5'1 Q:UTP602 4.7 0.0 1.0
O5' Q:UTP602 4.9 33.3 1.0
CE O:LYS229 4.9 36.9 1.0
HB2 Q:SER12 5.0 32.5 1.0
HE3 O:LYS193 5.0 34.5 1.0

Magnesium binding site 5 out of 8 in 7mgz

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Magnesium binding site 5 out of 8 in the Human CTPS1 Bound to Utp, Amppnp, and Glutamine


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 Utp, Amppnp, and Glutamine within 5.0Å range:
probe atom residue distance (Å) B Occ
P:Mg601

b:30.0
occ:1.00
O3G F:UTP601 1.6 33.3 1.0
O2A F:UTP601 2.5 33.3 1.0
HZ3 P:LYS193 2.5 34.5 1.0
HZ3 P:LYS229 3.0 36.9 1.0
O2B F:UTP601 3.0 33.3 1.0
HZ1 P:LYS193 3.0 34.5 1.0
PG F:UTP601 3.0 33.3 1.0
NZ P:LYS193 3.2 34.5 1.0
HZ2 P:LYS229 3.4 36.9 1.0
PA F:UTP601 3.5 33.3 1.0
NZ P:LYS229 3.5 36.9 1.0
HZ1 P:LYS229 3.5 36.9 1.0
HZ2 P:LYS193 3.5 34.5 1.0
O1G F:UTP601 3.7 33.3 1.0
O1A F:UTP601 3.7 33.3 1.0
PB F:UTP601 3.8 33.3 1.0
O3A F:UTP601 3.9 33.3 1.0
O3B F:UTP601 3.9 33.3 1.0
O2G F:UTP601 4.0 33.3 1.0
OE1 P:GLU191 4.0 39.0 1.0
HD2 P:LYS193 4.3 34.5 1.0
HD3 P:LYS193 4.4 34.5 1.0
CE P:LYS193 4.5 34.5 1.0
HE2 F:HIS55 4.6 40.1 1.0
CD P:LYS193 4.6 34.5 1.0
H5'1 F:UTP601 4.7 0.0 1.0
O5' F:UTP601 4.9 33.3 1.0
CE P:LYS229 4.9 36.9 1.0
HB2 F:SER12 5.0 32.5 1.0
HE3 P:LYS193 5.0 34.5 1.0

Magnesium binding site 6 out of 8 in 7mgz

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Magnesium binding site 6 out of 8 in the Human CTPS1 Bound to Utp, Amppnp, and Glutamine


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 Utp, Amppnp, and Glutamine within 5.0Å range:
probe atom residue distance (Å) B Occ
P:Mg604

b:30.0
occ:1.00
OD2 P:ASP70 2.1 32.6 1.0
HE2 P:GLU146 2.1 28.4 1.0
O2B P:ANP605 2.2 10.0 1.0
O1G P:ANP605 2.2 10.0 1.0
PB P:ANP605 2.7 10.0 1.0
N3B P:ANP605 2.7 10.0 1.0
OE2 P:GLU146 2.8 28.4 1.0
PG P:ANP605 2.8 10.0 1.0
HZ3 P:LYS16 2.9 29.6 1.0
HZ2 P:LYS38 2.9 28.7 1.0
CG P:ASP70 3.0 32.6 1.0
HZ1 P:LYS38 3.0 28.7 1.0
O3G P:ANP605 3.2 10.0 1.0
OD1 P:ASP70 3.2 32.6 1.0
H P:GLY17 3.2 30.5 1.0
HA3 P:GLY17 3.3 30.5 1.0
HZ1 P:LYS16 3.3 29.6 1.0
NZ P:LYS38 3.5 28.7 1.0
HNB1 P:ANP605 3.5 10.0 1.0
NZ P:LYS16 3.6 29.6 1.0
O1B P:ANP605 3.7 10.0 1.0
CD P:GLU146 3.8 28.4 1.0
N P:GLY17 3.8 30.5 1.0
O3A P:ANP605 3.9 10.0 1.0
HZ2 P:LYS16 4.0 29.6 1.0
CA P:GLY17 4.0 30.5 1.0
OE1 P:GLU146 4.1 28.4 1.0
HE3 P:LYS38 4.1 28.7 1.0
HZ3 P:LYS38 4.1 28.7 1.0
O2A P:ANP605 4.1 10.0 1.0
PA P:ANP605 4.1 10.0 1.0
O1A P:ANP605 4.2 10.0 1.0
O2G P:ANP605 4.2 10.0 1.0
O4 P:UTP602 4.2 33.3 1.0
HA2 P:GLY17 4.2 30.5 1.0
HB3 P:LYS16 4.4 29.6 1.0
CE P:LYS38 4.4 28.7 1.0
CB P:ASP70 4.4 32.6 1.0
HB2 P:ASP70 4.6 32.6 1.0
HD3 P:LYS38 4.6 28.7 1.0
HE2 P:LYS16 4.6 29.6 1.0
HG2 P:LYS16 4.7 29.6 1.0
CE P:LYS16 4.7 29.6 1.0
HB3 P:ASP70 4.8 32.6 1.0
HA2 P:GLY148 4.8 28.0 1.0
C P:LYS16 4.8 29.6 1.0

Magnesium binding site 7 out of 8 in 7mgz

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Magnesium binding site 7 out of 8 in the Human CTPS1 Bound to Utp, Amppnp, and Glutamine


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 Utp, Amppnp, and Glutamine within 5.0Å range:
probe atom residue distance (Å) B Occ
Q:Mg601

b:30.0
occ:1.00
O3G O:UTP601 1.6 33.3 1.0
O2A O:UTP601 2.5 33.3 1.0
HZ3 Q:LYS193 2.5 34.5 1.0
HZ3 Q:LYS229 3.0 36.9 1.0
O2B O:UTP601 3.0 33.3 1.0
HZ1 Q:LYS193 3.0 34.5 1.0
PG O:UTP601 3.0 33.3 1.0
NZ Q:LYS193 3.2 34.5 1.0
HZ2 Q:LYS229 3.4 36.9 1.0
PA O:UTP601 3.5 33.3 1.0
NZ Q:LYS229 3.5 36.9 1.0
HZ1 Q:LYS229 3.5 36.9 1.0
HZ2 Q:LYS193 3.5 34.5 1.0
O1G O:UTP601 3.7 33.3 1.0
O1A O:UTP601 3.7 33.3 1.0
PB O:UTP601 3.8 33.3 1.0
O3A O:UTP601 3.9 33.3 1.0
O3B O:UTP601 3.9 33.3 1.0
O2G O:UTP601 4.0 33.3 1.0
OE1 Q:GLU191 4.0 39.0 1.0
HD2 Q:LYS193 4.3 34.5 1.0
HD3 Q:LYS193 4.4 34.5 1.0
CE Q:LYS193 4.5 34.5 1.0
HE2 O:HIS55 4.6 40.1 1.0
CD Q:LYS193 4.6 34.5 1.0
H5'1 O:UTP601 4.7 0.0 1.0
O5' O:UTP601 4.9 33.3 1.0
CE Q:LYS229 4.9 36.9 1.0
HB2 O:SER12 5.0 32.5 1.0
HE3 Q:LYS193 5.0 34.5 1.0

Magnesium binding site 8 out of 8 in 7mgz

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Magnesium binding site 8 out of 8 in the Human CTPS1 Bound to Utp, Amppnp, and Glutamine


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 Utp, Amppnp, and Glutamine within 5.0Å range:
probe atom residue distance (Å) B Occ
Q:Mg604

b:30.0
occ:1.00
OD2 Q:ASP70 2.1 32.6 1.0
HE2 Q:GLU146 2.1 28.4 1.0
O2B Q:ANP605 2.2 10.0 1.0
O1G Q:ANP605 2.2 10.0 1.0
PB Q:ANP605 2.7 10.0 1.0
N3B Q:ANP605 2.7 10.0 1.0
OE2 Q:GLU146 2.8 28.4 1.0
PG Q:ANP605 2.8 10.0 1.0
HZ3 Q:LYS16 2.9 29.6 1.0
HZ2 Q:LYS38 2.9 28.7 1.0
CG Q:ASP70 3.0 32.6 1.0
HZ1 Q:LYS38 3.0 28.7 1.0
O3G Q:ANP605 3.2 10.0 1.0
OD1 Q:ASP70 3.2 32.6 1.0
H Q:GLY17 3.2 30.5 1.0
HA3 Q:GLY17 3.3 30.5 1.0
HZ1 Q:LYS16 3.3 29.6 1.0
NZ Q:LYS38 3.5 28.7 1.0
HNB1 Q:ANP605 3.5 10.0 1.0
NZ Q:LYS16 3.6 29.6 1.0
O1B Q:ANP605 3.7 10.0 1.0
CD Q:GLU146 3.8 28.4 1.0
N Q:GLY17 3.8 30.5 1.0
O3A Q:ANP605 3.9 10.0 1.0
HZ2 Q:LYS16 4.0 29.6 1.0
CA Q:GLY17 4.0 30.5 1.0
OE1 Q:GLU146 4.1 28.4 1.0
HE3 Q:LYS38 4.1 28.7 1.0
HZ3 Q:LYS38 4.1 28.7 1.0
O2A Q:ANP605 4.1 10.0 1.0
PA Q:ANP605 4.1 10.0 1.0
O1A Q:ANP605 4.2 10.0 1.0
O2G Q:ANP605 4.2 10.0 1.0
O4 Q:UTP602 4.2 33.3 1.0
HA2 Q:GLY17 4.2 30.5 1.0
HB3 Q:LYS16 4.4 29.6 1.0
CE Q:LYS38 4.4 28.7 1.0
CB Q:ASP70 4.4 32.6 1.0
HB2 Q:ASP70 4.6 32.6 1.0
HD3 Q:LYS38 4.6 28.7 1.0
HE2 Q:LYS16 4.6 29.6 1.0
HG2 Q:LYS16 4.7 29.6 1.0
CE Q:LYS16 4.7 29.6 1.0
HB3 Q:ASP70 4.8 32.6 1.0
HA2 Q:GLY148 4.8 28.0 1.0
C Q:LYS16 4.8 29.6 1.0

Reference:

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
Page generated: Fri Nov 5 15:19:21 2021

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