Fluorine 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:

Magnesium

(Mg)

4 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Human CTPS1 Bound to Inhibitor T35 (pdb code 7mig). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Human CTPS1 Bound to Inhibitor T35, PDB code: 7mig:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in the Human CTPS1 Bound to Inhibitor T35


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human CTPS1 Bound to Inhibitor T35 within 5.0Å range: probe atom residue distance (Å) B Occ C:F601 b:36.8 occ:1.00 F1 C:ZFY601 0.0 36.8 1.0 C5 C:ZFY601 1.3 36.8 1.0 F3 C:ZFY601 2.2 36.8 1.0 F2 C:ZFY601 2.2 36.8 1.0 C1 C:ZFY601 2.4 36.8 1.0 H2 C:ZFY601 2.5 0.0 1.0 HG23 C:VAL244 2.7 0.0 1.0 C2 C:ZFY601 2.8 36.8 1.0 HD3 C:ARG217 2.8 0.0 1.0 HA3 C:GLY15 2.8 0.0 1.0 HE C:ARG217 2.9 0.0 1.0 HG22 C:VAL244 3.0 0.0 1.0 NE C:ARG217 3.0 37.4 1.0 CD C:ARG217 3.2 37.4 1.0 CG2 C:VAL244 3.3 36.6 1.0 HD2 C:ARG217 3.4 0.0 1.0 N2 C:ZFY601 3.6 36.8 1.0 CZ C:ARG217 3.6 37.4 1.0 HG11 C:VAL244 3.7 0.0 1.0 HG12 C:ILE19 3.8 0.0 1.0 CA C:GLY15 3.9 35.0 1.0 HG21 C:VAL244 4.0 0.0 1.0 HH21 C:ARG217 4.0 0.0 1.0 HB C:ILE18 4.1 0.0 1.0 NH2 C:ARG217 4.1 37.4 1.0 HG13 C:VAL244 4.1 0.0 1.0 HD11 C:ILE19 4.1 0.0 1.0 N1 C:ZFY601 4.1 36.8 1.0 O C:ILE14 4.2 36.4 1.0 CG1 C:VAL244 4.3 36.6 1.0 O C:GLY15 4.3 35.0 1.0 NH1 C:ARG217 4.3 37.4 1.0 HG12 C:VAL253 4.4 0.0 1.0 HA2 C:GLY15 4.4 0.0 1.0 HH11 C:ARG217 4.4 0.0 1.0 CB C:VAL244 4.4 36.6 1.0 C C:GLY15 4.5 35.0 1.0 HG13 C:VAL253 4.5 0.0 1.0 HG22 C:VAL253 4.5 0.0 1.0 HG23 C:ILE18 4.6 0.0 1.0 CG1 C:ILE19 4.6 33.2 1.0 C4 C:ZFY601 4.7 36.8 1.0 HG23 C:VAL253 4.7 0.0 1.0 CG C:ARG217 4.7 37.4 1.0 N C:GLY15 4.7 35.0 1.0 CD1 C:ILE19 4.8 33.2 1.0 C C:ILE14 4.8 36.4 1.0 HG13 C:ILE19 4.8 0.0 1.0 HG21 C:ILE18 4.8 0.0 1.0 HH22 C:ARG217 4.8 0.0 1.0 C3 C:ZFY601 4.9 36.8 1.0 OG A:SER188 4.9 42.3 1.0 HD12 C:ILE19 4.9 0.0 1.0 O C:VAL244 5.0 36.6 1.0 CG1 C:VAL253 5.0 36.4 1.0 HG2 C:ARG217 5.0 0.0 1.0 CB C:ILE18 5.0 33.8 1.0

Fluorine binding site 2 out of 12 in the Human CTPS1 Bound to Inhibitor T35


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human CTPS1 Bound to Inhibitor T35 within 5.0Å range: probe atom residue distance (Å) B Occ C:F601 b:36.8 occ:1.00 F2 C:ZFY601 0.0 36.8 1.0 C5 C:ZFY601 1.3 36.8 1.0 F3 C:ZFY601 2.2 36.8 1.0 F1 C:ZFY601 2.2 36.8 1.0 C1 C:ZFY601 2.3 36.8 1.0 HA3 C:GLY15 2.3 0.0 1.0 HB C:ILE18 2.7 0.0 1.0 N2 C:ZFY601 2.7 36.8 1.0 HA2 C:GLY15 3.0 0.0 1.0 HG13 C:ILE18 3.1 0.0 1.0 CA C:GLY15 3.1 35.0 1.0 HG23 C:ILE18 3.2 0.0 1.0 CB C:ILE18 3.5 33.8 1.0 HE C:ARG217 3.5 0.0 1.0 C2 C:ZFY601 3.5 36.8 1.0 CG1 C:ILE18 3.6 33.8 1.0 O C:GLY15 3.7 35.0 1.0 HG12 C:ILE18 3.7 0.0 1.0 CG2 C:ILE18 3.8 33.8 1.0 H2 C:ZFY601 3.9 0.0 1.0 C C:GLY15 3.9 35.0 1.0 H10 C:ZFY601 3.9 0.0 1.0 HG21 C:ILE18 4.0 0.0 1.0 C4 C:ZFY601 4.0 36.8 1.0 HH21 C:ARG217 4.0 0.0 1.0 NE C:ARG217 4.1 37.4 1.0 HG22 C:VAL253 4.2 0.0 1.0 N C:GLY15 4.2 35.0 1.0 HD3 C:ARG217 4.4 0.0 1.0 HG12 C:ILE19 4.4 0.0 1.0 HG12 C:VAL253 4.5 0.0 1.0 NH2 C:ARG217 4.5 37.4 1.0 OG A:SER188 4.6 42.3 1.0 H C:ILE18 4.6 0.0 1.0 N1 C:ZFY601 4.6 36.8 1.0 CZ C:ARG217 4.6 37.4 1.0 HG22 C:VAL244 4.7 0.0 1.0 H C:ILE19 4.7 0.0 1.0 HG23 C:VAL244 4.8 0.0 1.0 HG22 C:ILE18 4.8 0.0 1.0 C10 C:ZFY601 4.8 36.8 1.0 C3 C:ZFY601 4.8 36.8 1.0 O C:ILE14 4.8 36.4 1.0 HG A:SER188 4.8 0.0 1.0 CA C:ILE18 4.8 33.8 1.0 CD C:ARG217 4.8 37.4 1.0 H C:GLY15 4.8 0.0 1.0 C C:ILE14 4.9 36.4 1.0 C6 C:ZFY601 4.9 36.8 1.0

Fluorine binding site 3 out of 12 in the Human CTPS1 Bound to Inhibitor T35


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human CTPS1 Bound to Inhibitor T35 within 5.0Å range: probe atom residue distance (Å) B Occ C:F601 b:36.8 occ:1.00 F3 C:ZFY601 0.0 36.8 1.0 C5 C:ZFY601 1.3 36.8 1.0 F1 C:ZFY601 2.2 36.8 1.0 F2 C:ZFY601 2.2 36.8 1.0 C1 C:ZFY601 2.3 36.8 1.0 HG12 C:VAL253 2.5 0.0 1.0 HG22 C:VAL253 2.7 0.0 1.0 HG23 C:ILE18 2.7 0.0 1.0 HG21 C:ILE18 2.8 0.0 1.0 HB C:ILE18 2.9 0.0 1.0 N2 C:ZFY601 3.0 36.8 1.0 HG22 C:VAL244 3.1 0.0 1.0 CG2 C:ILE18 3.1 33.8 1.0 HG13 C:VAL253 3.2 0.0 1.0 CG1 C:VAL253 3.3 36.4 1.0 C2 C:ZFY601 3.3 36.8 1.0 HG23 C:VAL253 3.4 0.0 1.0 CG2 C:VAL253 3.4 36.4 1.0 H2 C:ZFY601 3.5 0.0 1.0 CB C:ILE18 3.5 33.8 1.0 HG12 C:ILE19 3.6 0.0 1.0 HG23 C:VAL244 3.7 0.0 1.0 CG2 C:VAL244 3.8 36.6 1.0 HA3 C:GLY15 3.8 0.0 1.0 CB C:VAL253 3.9 36.4 1.0 HD11 C:ILE19 4.0 0.0 1.0 HG13 C:ILE18 4.0 0.0 1.0 HD12 C:ILE19 4.0 0.0 1.0 HG21 C:VAL244 4.1 0.0 1.0 HG22 C:ILE18 4.1 0.0 1.0 HG11 C:VAL253 4.2 0.0 1.0 O C:GLY15 4.2 35.0 1.0 C4 C:ZFY601 4.3 36.8 1.0 HB C:VAL253 4.3 0.0 1.0 H C:ILE19 4.3 0.0 1.0 HG21 C:VAL253 4.4 0.0 1.0 CD1 C:ILE19 4.4 33.2 1.0 CG1 C:ILE18 4.4 33.8 1.0 CG1 C:ILE19 4.5 33.2 1.0 N C:ILE19 4.5 33.2 1.0 N1 C:ZFY601 4.5 36.8 1.0 C C:ILE18 4.6 33.8 1.0 CA C:GLY15 4.7 35.0 1.0 HD12 C:ILE250 4.7 0.0 1.0 CA C:ILE18 4.7 33.8 1.0 HA2 C:GLY15 4.8 0.0 1.0 HG12 C:ILE18 4.8 0.0 1.0 HE C:ARG217 4.8 0.0 1.0 HA C:ILE19 4.8 0.0 1.0 C C:GLY15 4.9 35.0 1.0 HD3 C:ARG217 4.9 0.0 1.0 C3 C:ZFY601 4.9 36.8 1.0 H10 C:ZFY601 4.9 0.0 1.0 HG C:SER22 5.0 0.0 1.0

Fluorine binding site 4 out of 12 in the Human CTPS1 Bound to Inhibitor T35


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human CTPS1 Bound to Inhibitor T35 within 5.0Å range: probe atom residue distance (Å) B Occ A:F603 b:36.8 occ:1.00 F1 A:ZFY603 0.0 36.8 1.0 C5 A:ZFY603 1.3 36.8 1.0 F3 A:ZFY603 2.2 36.8 1.0 F2 A:ZFY603 2.2 36.8 1.0 C1 A:ZFY603 2.4 36.8 1.0 H2 A:ZFY603 2.5 0.0 1.0 HG22 A:VAL244 2.7 0.0 1.0 C2 A:ZFY603 2.8 36.8 1.0 HD3 A:ARG217 2.8 0.0 1.0 HA3 A:GLY15 2.8 0.0 1.0 HE A:ARG217 2.9 0.0 1.0 HG23 A:VAL244 3.0 0.0 1.0 NE A:ARG217 3.0 37.4 1.0 CD A:ARG217 3.2 37.4 1.0 CG2 A:VAL244 3.3 36.6 1.0 HD2 A:ARG217 3.4 0.0 1.0 N2 A:ZFY603 3.6 36.8 1.0 CZ A:ARG217 3.6 37.4 1.0 HG11 A:VAL244 3.7 0.0 1.0 HG12 A:ILE19 3.8 0.0 1.0 CA A:GLY15 3.9 35.0 1.0 HG21 A:VAL244 4.0 0.0 1.0 HH21 A:ARG217 4.0 0.0 1.0 HB A:ILE18 4.1 0.0 1.0 NH2 A:ARG217 4.1 37.4 1.0 HG12 A:VAL244 4.1 0.0 1.0 HD11 A:ILE19 4.1 0.0 1.0 N1 A:ZFY603 4.1 36.8 1.0 O A:ILE14 4.2 36.4 1.0 CG1 A:VAL244 4.3 36.6 1.0 O A:GLY15 4.3 35.0 1.0 NH1 A:ARG217 4.3 37.4 1.0 HA2 A:GLY15 4.3 0.0 1.0 HG13 A:VAL253 4.4 0.0 1.0 HH11 A:ARG217 4.4 0.0 1.0 CB A:VAL244 4.4 36.6 1.0 C A:GLY15 4.5 35.0 1.0 HG12 A:VAL253 4.5 0.0 1.0 HG22 A:VAL253 4.5 0.0 1.0 HG23 A:ILE18 4.6 0.0 1.0 CG1 A:ILE19 4.6 33.2 1.0 C4 A:ZFY603 4.7 36.8 1.0 HG23 A:VAL253 4.7 0.0 1.0 CG A:ARG217 4.7 37.4 1.0 N A:GLY15 4.7 35.0 1.0 CD1 A:ILE19 4.8 33.2 1.0 C A:ILE14 4.8 36.4 1.0 HG21 A:ILE18 4.8 0.0 1.0 HG13 A:ILE19 4.8 0.0 1.0 HH22 A:ARG217 4.8 0.0 1.0 C3 A:ZFY603 4.9 36.8 1.0 OG C:SER188 4.9 42.3 1.0 HD12 A:ILE19 4.9 0.0 1.0 O A:VAL244 5.0 36.6 1.0 CG1 A:VAL253 5.0 36.4 1.0 HG2 A:ARG217 5.0 0.0 1.0 CB A:ILE18 5.0 33.8 1.0

Fluorine binding site 5 out of 12 in the Human CTPS1 Bound to Inhibitor T35


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Human CTPS1 Bound to Inhibitor T35 within 5.0Å range: probe atom residue distance (Å) B Occ A:F603 b:36.8 occ:1.00 F2 A:ZFY603 0.0 36.8 1.0 C5 A:ZFY603 1.3 36.8 1.0 F3 A:ZFY603 2.2 36.8 1.0 F1 A:ZFY603 2.2 36.8 1.0 C1 A:ZFY603 2.3 36.8 1.0 HA3 A:GLY15 2.3 0.0 1.0 HB A:ILE18 2.7 0.0 1.0 N2 A:ZFY603 2.7 36.8 1.0 HA2 A:GLY15 3.0 0.0 1.0 HG13 A:ILE18 3.1 0.0 1.0 CA A:GLY15 3.1 35.0 1.0 HG23 A:ILE18 3.2 0.0 1.0 CB A:ILE18 3.5 33.8 1.0 HE A:ARG217 3.5 0.0 1.0 C2 A:ZFY603 3.5 36.8 1.0 CG1 A:ILE18 3.6 33.8 1.0 O A:GLY15 3.7 35.0 1.0 HG12 A:ILE18 3.7 0.0 1.0 CG2 A:ILE18 3.8 33.8 1.0 H2 A:ZFY603 3.9 0.0 1.0 C A:GLY15 3.9 35.0 1.0 H10 A:ZFY603 3.9 0.0 1.0 HG21 A:ILE18 4.0 0.0 1.0 C4 A:ZFY603 4.0 36.8 1.0 HH21 A:ARG217 4.0 0.0 1.0 NE A:ARG217 4.1 37.4 1.0 HG22 A:VAL253 4.2 0.0 1.0 N A:GLY15 4.2 35.0 1.0 HD3 A:ARG217 4.4 0.0 1.0 HG12 A:ILE19 4.4 0.0 1.0 HG13 A:VAL253 4.5 0.0 1.0 NH2 A:ARG217 4.5 37.4 1.0 OG C:SER188 4.6 42.3 1.0 H A:ILE18 4.6 0.0 1.0 N1 A:ZFY603 4.6 36.8 1.0 CZ A:ARG217 4.6 37.4 1.0 HG23 A:VAL244 4.7 0.0 1.0 H A:ILE19 4.7 0.0 1.0 HG22 A:VAL244 4.8 0.0 1.0 HG22 A:ILE18 4.8 0.0 1.0 C10 A:ZFY603 4.8 36.8 1.0 C3 A:ZFY603 4.8 36.8 1.0 O A:ILE14 4.8 36.4 1.0 HG C:SER188 4.8 0.0 1.0 CA A:ILE18 4.8 33.8 1.0 CD A:ARG217 4.8 37.4 1.0 H A:GLY15 4.8 0.0 1.0 C A:ILE14 4.9 36.4 1.0 C6 A:ZFY603 4.9 36.8 1.0

Fluorine binding site 6 out of 12 in the Human CTPS1 Bound to Inhibitor T35


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Human CTPS1 Bound to Inhibitor T35 within 5.0Å range: probe atom residue distance (Å) B Occ A:F603 b:36.8 occ:1.00 F3 A:ZFY603 0.0 36.8 1.0 C5 A:ZFY603 1.3 36.8 1.0 F1 A:ZFY603 2.2 36.8 1.0 F2 A:ZFY603 2.2 36.8 1.0 C1 A:ZFY603 2.3 36.8 1.0 HG13 A:VAL253 2.5 0.0 1.0 HG22 A:VAL253 2.7 0.0 1.0 HG23 A:ILE18 2.7 0.0 1.0 HG21 A:ILE18 2.8 0.0 1.0 HB A:ILE18 2.9 0.0 1.0 N2 A:ZFY603 3.0 36.8 1.0 HG23 A:VAL244 3.1 0.0 1.0 CG2 A:ILE18 3.1 33.8 1.0 HG12 A:VAL253 3.2 0.0 1.0 CG1 A:VAL253 3.3 36.4 1.0 C2 A:ZFY603 3.3 36.8 1.0 HG23 A:VAL253 3.4 0.0 1.0 CG2 A:VAL253 3.4 36.4 1.0 H2 A:ZFY603 3.5 0.0 1.0 CB A:ILE18 3.5 33.8 1.0 HG12 A:ILE19 3.6 0.0 1.0 HG22 A:VAL244 3.7 0.0 1.0 CG2 A:VAL244 3.8 36.6 1.0 HA3 A:GLY15 3.8 0.0 1.0 CB A:VAL253 3.9 36.4 1.0 HD11 A:ILE19 4.0 0.0 1.0 HG13 A:ILE18 4.0 0.0 1.0 HD12 A:ILE19 4.0 0.0 1.0 HG21 A:VAL244 4.1 0.0 1.0 HG22 A:ILE18 4.1 0.0 1.0 HG11 A:VAL253 4.2 0.0 1.0 O A:GLY15 4.2 35.0 1.0 C4 A:ZFY603 4.3 36.8 1.0 HB A:VAL253 4.3 0.0 1.0 H A:ILE19 4.3 0.0 1.0 HG21 A:VAL253 4.4 0.0 1.0 CD1 A:ILE19 4.4 33.2 1.0 CG1 A:ILE18 4.4 33.8 1.0 CG1 A:ILE19 4.5 33.2 1.0 N A:ILE19 4.5 33.2 1.0 N1 A:ZFY603 4.5 36.8 1.0 C A:ILE18 4.6 33.8 1.0 CA A:GLY15 4.6 35.0 1.0 HD12 A:ILE250 4.7 0.0 1.0 CA A:ILE18 4.7 33.8 1.0 HA2 A:GLY15 4.8 0.0 1.0 HG12 A:ILE18 4.8 0.0 1.0 HE A:ARG217 4.8 0.0 1.0 HA A:ILE19 4.8 0.0 1.0 C A:GLY15 4.9 35.0 1.0 HD3 A:ARG217 4.9 0.0 1.0 C3 A:ZFY603 4.9 36.8 1.0 H10 A:ZFY603 4.9 0.0 1.0 HG A:SER22 5.0 0.0 1.0

Fluorine binding site 7 out of 12 in the Human CTPS1 Bound to Inhibitor T35


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Human CTPS1 Bound to Inhibitor T35 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:36.8 occ:1.00 F1 B:ZFY601 0.0 36.8 1.0 C5 B:ZFY601 1.3 36.8 1.0 F3 B:ZFY601 2.2 36.8 1.0 F2 B:ZFY601 2.2 36.8 1.0 C1 B:ZFY601 2.4 36.8 1.0 H2 B:ZFY601 2.5 0.0 1.0 HG23 B:VAL244 2.7 0.0 1.0 C2 B:ZFY601 2.8 36.8 1.0 HD3 B:ARG217 2.8 0.0 1.0 HA3 B:GLY15 2.8 0.0 1.0 HE B:ARG217 2.9 0.0 1.0 HG22 B:VAL244 3.0 0.0 1.0 NE B:ARG217 3.0 37.4 1.0 CD B:ARG217 3.2 37.4 1.0 CG2 B:VAL244 3.3 36.6 1.0 HD2 B:ARG217 3.4 0.0 1.0 N2 B:ZFY601 3.6 36.8 1.0 CZ B:ARG217 3.6 37.4 1.0 HG11 B:VAL244 3.7 0.0 1.0 HG12 B:ILE19 3.8 0.0 1.0 CA B:GLY15 3.9 35.0 1.0 HG21 B:VAL244 4.0 0.0 1.0 HH21 B:ARG217 4.0 0.0 1.0 HB B:ILE18 4.1 0.0 1.0 NH2 B:ARG217 4.1 37.4 1.0 HG12 B:VAL244 4.1 0.0 1.0 HD11 B:ILE19 4.1 0.0 1.0 N1 B:ZFY601 4.1 36.8 1.0 O B:ILE14 4.2 36.4 1.0 CG1 B:VAL244 4.3 36.6 1.0 O B:GLY15 4.3 35.0 1.0 NH1 B:ARG217 4.3 37.4 1.0 HG12 B:VAL253 4.4 0.0 1.0 HA2 B:GLY15 4.4 0.0 1.0 HH11 B:ARG217 4.4 0.0 1.0 CB B:VAL244 4.4 36.6 1.0 C B:GLY15 4.5 35.0 1.0 HG13 B:VAL253 4.5 0.0 1.0 HG23 B:VAL253 4.5 0.0 1.0 HG22 B:ILE18 4.6 0.0 1.0 CG1 B:ILE19 4.6 33.2 1.0 C4 B:ZFY601 4.7 36.8 1.0 HG22 B:VAL253 4.7 0.0 1.0 CG B:ARG217 4.7 37.4 1.0 N B:GLY15 4.7 35.0 1.0 CD1 B:ILE19 4.8 33.2 1.0 C B:ILE14 4.8 36.4 1.0 HG13 B:ILE19 4.8 0.0 1.0 HG21 B:ILE18 4.8 0.0 1.0 HH22 B:ARG217 4.8 0.0 1.0 C3 B:ZFY601 4.9 36.8 1.0 HD13 B:ILE19 4.9 0.0 1.0 O B:VAL244 5.0 36.6 1.0 CG1 B:VAL253 5.0 36.4 1.0 OG E:SER188 5.0 42.3 1.0 HG2 B:ARG217 5.0 0.0 1.0

Fluorine binding site 8 out of 12 in the Human CTPS1 Bound to Inhibitor T35


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Human CTPS1 Bound to Inhibitor T35 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:36.8 occ:1.00 F2 B:ZFY601 0.0 36.8 1.0 C5 B:ZFY601 1.3 36.8 1.0 F3 B:ZFY601 2.2 36.8 1.0 F1 B:ZFY601 2.2 36.8 1.0 C1 B:ZFY601 2.3 36.8 1.0 HA3 B:GLY15 2.3 0.0 1.0 HB B:ILE18 2.7 0.0 1.0 N2 B:ZFY601 2.7 36.8 1.0 HA2 B:GLY15 3.0 0.0 1.0 HG13 B:ILE18 3.1 0.0 1.0 CA B:GLY15 3.1 35.0 1.0 HG22 B:ILE18 3.2 0.0 1.0 CB B:ILE18 3.5 33.8 1.0 HE B:ARG217 3.5 0.0 1.0 C2 B:ZFY601 3.5 36.8 1.0 CG1 B:ILE18 3.6 33.8 1.0 O B:GLY15 3.7 35.0 1.0 HG12 B:ILE18 3.7 0.0 1.0 CG2 B:ILE18 3.8 33.8 1.0 H2 B:ZFY601 3.9 0.0 1.0 C B:GLY15 3.9 35.0 1.0 H10 B:ZFY601 3.9 0.0 1.0 HG21 B:ILE18 4.0 0.0 1.0 C4 B:ZFY601 4.0 36.8 1.0 HH21 B:ARG217 4.0 0.0 1.0 NE B:ARG217 4.1 37.4 1.0 HG23 B:VAL253 4.2 0.0 1.0 N B:GLY15 4.2 35.0 1.0 HD3 B:ARG217 4.4 0.0 1.0 HG12 B:ILE19 4.4 0.0 1.0 HG12 B:VAL253 4.5 0.0 1.0 NH2 B:ARG217 4.5 37.4 1.0 OG E:SER188 4.6 42.3 1.0 H B:ILE18 4.6 0.0 1.0 N1 B:ZFY601 4.6 36.8 1.0 CZ B:ARG217 4.6 37.4 1.0 HG22 B:VAL244 4.7 0.0 1.0 H B:ILE19 4.7 0.0 1.0 HG23 B:VAL244 4.8 0.0 1.0 HG23 B:ILE18 4.8 0.0 1.0 C10 B:ZFY601 4.8 36.8 1.0 C3 B:ZFY601 4.8 36.8 1.0 O B:ILE14 4.8 36.4 1.0 CA B:ILE18 4.8 33.8 1.0 CD B:ARG217 4.8 37.4 1.0 H B:GLY15 4.8 0.0 1.0 HG E:SER188 4.9 0.0 1.0 C B:ILE14 4.9 36.4 1.0 C6 B:ZFY601 4.9 36.8 1.0

Fluorine binding site 9 out of 12 in the Human CTPS1 Bound to Inhibitor T35


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Human CTPS1 Bound to Inhibitor T35 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:36.8 occ:1.00 F3 B:ZFY601 0.0 36.8 1.0 C5 B:ZFY601 1.3 36.8 1.0 F1 B:ZFY601 2.2 36.8 1.0 F2 B:ZFY601 2.2 36.8 1.0 C1 B:ZFY601 2.3 36.8 1.0 HG12 B:VAL253 2.5 0.0 1.0 HG23 B:VAL253 2.7 0.0 1.0 HG22 B:ILE18 2.7 0.0 1.0 HG21 B:ILE18 2.8 0.0 1.0 HB B:ILE18 2.9 0.0 1.0 N2 B:ZFY601 3.0 36.8 1.0 HG22 B:VAL244 3.1 0.0 1.0 CG2 B:ILE18 3.1 33.8 1.0 HG13 B:VAL253 3.2 0.0 1.0 CG1 B:VAL253 3.3 36.4 1.0 C2 B:ZFY601 3.3 36.8 1.0 HG22 B:VAL253 3.4 0.0 1.0 CG2 B:VAL253 3.4 36.4 1.0 H2 B:ZFY601 3.5 0.0 1.0 CB B:ILE18 3.5 33.8 1.0 HG12 B:ILE19 3.6 0.0 1.0 HG23 B:VAL244 3.7 0.0 1.0 CG2 B:VAL244 3.8 36.6 1.0 HA3 B:GLY15 3.8 0.0 1.0 CB B:VAL253 3.9 36.4 1.0 HD11 B:ILE19 4.0 0.0 1.0 HG13 B:ILE18 4.0 0.0 1.0 HD13 B:ILE19 4.0 0.0 1.0 HG21 B:VAL244 4.1 0.0 1.0 HG23 B:ILE18 4.1 0.0 1.0 HG11 B:VAL253 4.2 0.0 1.0 O B:GLY15 4.2 35.0 1.0 C4 B:ZFY601 4.3 36.8 1.0 HB B:VAL253 4.3 0.0 1.0 H B:ILE19 4.3 0.0 1.0 HG21 B:VAL253 4.4 0.0 1.0 CD1 B:ILE19 4.4 33.2 1.0 CG1 B:ILE18 4.4 33.8 1.0 CG1 B:ILE19 4.5 33.2 1.0 N B:ILE19 4.5 33.2 1.0 N1 B:ZFY601 4.5 36.8 1.0 C B:ILE18 4.6 33.8 1.0 CA B:GLY15 4.7 35.0 1.0 HD12 B:ILE250 4.7 0.0 1.0 CA B:ILE18 4.7 33.8 1.0 HA2 B:GLY15 4.8 0.0 1.0 HE B:ARG217 4.8 0.0 1.0 HG12 B:ILE18 4.8 0.0 1.0 HA B:ILE19 4.8 0.0 1.0 C B:GLY15 4.9 35.0 1.0 HD3 B:ARG217 4.9 0.0 1.0 C3 B:ZFY601 4.9 36.8 1.0 H10 B:ZFY601 4.9 0.0 1.0 HG B:SER22 5.0 0.0 1.0

Fluorine binding site 10 out of 12 in the Human CTPS1 Bound to Inhibitor T35


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Human CTPS1 Bound to Inhibitor T35 within 5.0Å range: probe atom residue distance (Å) B Occ E:F603 b:36.8 occ:1.00 F1 E:ZFY603 0.0 36.8 1.0 C5 E:ZFY603 1.3 36.8 1.0 F3 E:ZFY603 2.2 36.8 1.0 F2 E:ZFY603 2.2 36.8 1.0 C1 E:ZFY603 2.4 36.8 1.0 H2 E:ZFY603 2.5 0.0 1.0 HG22 E:VAL244 2.7 0.0 1.0 C2 E:ZFY603 2.8 36.8 1.0 HD3 E:ARG217 2.8 0.0 1.0 HA3 E:GLY15 2.8 0.0 1.0 HE E:ARG217 2.9 0.0 1.0 HG23 E:VAL244 3.0 0.0 1.0 NE E:ARG217 3.0 37.4 1.0 CD E:ARG217 3.2 37.4 1.0 CG2 E:VAL244 3.3 36.6 1.0 HD2 E:ARG217 3.4 0.0 1.0 N2 E:ZFY603 3.6 36.8 1.0 CZ E:ARG217 3.6 37.4 1.0 HG11 E:VAL244 3.7 0.0 1.0 HG12 E:ILE19 3.8 0.0 1.0 CA E:GLY15 3.9 35.0 1.0 HG21 E:VAL244 4.0 0.0 1.0 HH21 E:ARG217 4.0 0.0 1.0 HB E:ILE18 4.1 0.0 1.0 NH2 E:ARG217 4.1 37.4 1.0 HG13 E:VAL244 4.1 0.0 1.0 HD11 E:ILE19 4.1 0.0 1.0 N1 E:ZFY603 4.1 36.8 1.0 O E:ILE14 4.2 36.4 1.0 CG1 E:VAL244 4.3 36.6 1.0 O E:GLY15 4.3 35.0 1.0 NH1 E:ARG217 4.3 37.4 1.0 HA2 E:GLY15 4.3 0.0 1.0 HG13 E:VAL253 4.4 0.0 1.0 HH11 E:ARG217 4.4 0.0 1.0 CB E:VAL244 4.4 36.6 1.0 C E:GLY15 4.5 35.0 1.0 HG12 E:VAL253 4.5 0.0 1.0 HG22 E:VAL253 4.5 0.0 1.0 HG23 E:ILE18 4.6 0.0 1.0 CG1 E:ILE19 4.6 33.2 1.0 C4 E:ZFY603 4.7 36.8 1.0 HG23 E:VAL253 4.7 0.0 1.0 CG E:ARG217 4.7 37.4 1.0 N E:GLY15 4.7 35.0 1.0 CD1 E:ILE19 4.8 33.2 1.0 C E:ILE14 4.8 36.4 1.0 HG13 E:ILE19 4.8 0.0 1.0 HG21 E:ILE18 4.8 0.0 1.0 HH22 E:ARG217 4.8 0.0 1.0 C3 E:ZFY603 4.9 36.8 1.0 HD13 E:ILE19 4.9 0.0 1.0 O E:VAL244 5.0 36.6 1.0 CG1 E:VAL253 5.0 36.4 1.0 OG B:SER188 5.0 42.3 1.0 HG2 E:ARG217 5.0 0.0 1.0 CB E:ILE18 5.0 33.8 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