Chlorine in PDB 7th4: T. Thermophilus Methylenetetrahydrofolate Reductase Complex with 5- Formyltetrahydrofolate

All present enzymatic activity of T. Thermophilus Methylenetetrahydrofolate Reductase Complex with 5- Formyltetrahydrofolate:
1.5.1.20;

The structure of T. Thermophilus Methylenetetrahydrofolate Reductase Complex with 5- Formyltetrahydrofolate, PDB code: 7th4 was solved by K.Yamada, M.Koutmos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.13 / 1.45
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.069, 89.545, 161.258, 90, 90, 90
R / Rfree (%)	13.1 / 17.8

The binding sites of Chlorine atom in the T. Thermophilus Methylenetetrahydrofolate Reductase Complex with 5- Formyltetrahydrofolate (pdb code 7th4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the T. Thermophilus Methylenetetrahydrofolate Reductase Complex with 5- Formyltetrahydrofolate, PDB code: 7th4:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the T. Thermophilus Methylenetetrahydrofolate Reductase Complex with 5- Formyltetrahydrofolate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of T. Thermophilus Methylenetetrahydrofolate Reductase Complex with 5- Formyltetrahydrofolate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:25.1 occ:1.00 HE1 A:HIS153 2.4 24.4 1.0 HD1 A:PHE166 2.8 22.2 1.0 HZ1 A:LYS169 2.8 21.2 1.0 HE2 A:LYS169 2.9 22.8 1.0 HA A:PHE166 3.0 19.6 1.0 HB2 A:PHE166 3.0 21.0 1.0 O A:HOH639 3.0 26.7 1.0 O A:HOH674 3.2 28.1 1.0 HZ3 A:LYS169 3.2 21.2 1.0 O A:HOH709 3.2 20.6 1.0 NZ A:LYS169 3.3 21.3 1.0 CE1 A:HIS153 3.3 22.6 1.0 CE A:LYS169 3.5 21.8 1.0 HD1 A:TYR149 3.5 21.2 1.0 CD1 A:PHE166 3.6 20.8 1.0 CA A:PHE166 3.6 19.5 1.0 CB A:PHE166 3.7 19.7 1.0 O A:ALA147 3.7 20.0 1.0 HE3 A:LYS169 3.9 22.8 1.0 HA A:ALA148 3.9 19.6 1.0 N A:PHE166 3.9 19.6 1.0 HE1 A:TYR149 4.0 21.2 1.0 CG A:PHE166 4.1 18.2 1.0 O1A A:FAD500 4.1 24.4 1.0 H A:PHE166 4.1 20.0 1.0 HZ2 A:LYS169 4.2 21.2 1.0 NE2 A:HIS153 4.2 24.1 1.0 HE2 A:HIS153 4.2 24.4 1.0 CD1 A:TYR149 4.3 21.1 1.0 ND1 A:HIS153 4.3 23.2 1.0 HD1 A:HIS153 4.3 24.4 1.0 HB3 A:PHE166 4.5 21.0 1.0 CE1 A:TYR149 4.5 22.0 1.0 C A:HIS165 4.5 21.6 1.0 HB3 A:LYS169 4.6 22.3 1.0 H2B A:FAD500 4.6 26.2 1.0 O A:HIS165 4.7 20.6 1.0 O A:ASP162 4.7 21.7 1.0 H A:TYR149 4.7 19.6 1.0 CE1 A:PHE166 4.8 21.3 1.0 HB2 A:LYS169 4.8 22.3 1.0 HB2 A:HIS165 4.8 25.3 1.0 CD A:LYS169 4.8 22.2 1.0 HD3 A:LYS169 4.8 22.3 1.0 C A:ALA147 4.8 18.7 1.0 O2P A:FAD500 4.9 22.4 1.0 HE1 A:PHE166 4.9 22.1 1.0 OD1 A:ASP162 4.9 30.7 1.0 CA A:ALA148 4.9 19.7 1.0 C A:PHE166 5.0 19.8 1.0

Chlorine binding site 2 out of 3 in the T. Thermophilus Methylenetetrahydrofolate Reductase Complex with 5- Formyltetrahydrofolate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of T. Thermophilus Methylenetetrahydrofolate Reductase Complex with 5- Formyltetrahydrofolate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl304 b:25.1 occ:1.00 HH12 B:ARG141 2.3 26.0 1.0 HH22 B:ARG137 2.4 24.6 1.0 HH12 B:ARG137 2.5 24.5 1.0 HE1 B:HIS93 2.6 25.9 1.0 HH22 B:ARG141 2.8 26.1 1.0 HE1 B:TYR138 3.0 20.6 1.0 NH1 B:ARG141 3.1 25.7 1.0 NH2 B:ARG137 3.2 25.7 1.0 NH1 B:ARG137 3.2 23.9 1.0 CE1 B:HIS93 3.5 26.8 1.0 NH2 B:ARG141 3.5 27.5 1.0 CZ B:ARG137 3.7 21.3 1.0 HH11 B:ARG141 3.7 26.0 1.0 CZ B:ARG141 3.8 24.9 1.0 CE1 B:TYR138 3.9 21.1 1.0 HH21 B:ARG137 3.9 24.6 1.0 HH11 B:ARG137 4.0 24.5 1.0 OE2 B:GLU97 4.0 36.2 1.0 ND1 B:HIS93 4.1 25.4 1.0 HD1 B:TYR138 4.3 20.6 1.0 HH21 B:ARG141 4.3 26.1 1.0 HH B:TYR138 4.4 20.6 1.0 CD1 B:TYR138 4.5 21.4 1.0 NE2 B:HIS93 4.6 24.7 1.0 CZ B:TYR138 4.8 21.2 1.0 OH B:TYR138 4.8 22.2 1.0 HE2 B:HIS93 4.8 25.9 1.0 O B:HOH518 4.9 29.0 1.0 CD B:GLU97 4.9 29.8 1.0 NE B:ARG137 5.0 22.9 1.0 HG11 B:VAL96 5.0 27.1 1.0

Chlorine binding site 3 out of 3 in the T. Thermophilus Methylenetetrahydrofolate Reductase Complex with 5- Formyltetrahydrofolate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of T. Thermophilus Methylenetetrahydrofolate Reductase Complex with 5- Formyltetrahydrofolate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl305 b:24.1 occ:1.00 HE1 B:HIS153 2.4 23.3 1.0 HD1 B:PHE166 2.8 21.8 1.0 HZ1 B:LYS169 2.9 18.8 1.0 HA B:PHE166 2.9 23.8 1.0 HE2 B:LYS169 2.9 23.1 1.0 HB2 B:PHE166 3.0 20.6 1.0 O B:HOH480 3.1 23.2 1.0 O B:HOH496 3.1 25.1 1.0 O B:HOH537 3.2 22.7 1.0 HZ3 B:LYS169 3.2 18.8 1.0 NZ B:LYS169 3.3 18.6 1.0 CE1 B:HIS153 3.4 21.6 1.0 HD1 B:TYR149 3.4 21.0 1.0 CE B:LYS169 3.6 23.0 1.0 O B:ALA147 3.6 19.3 1.0 CB B:PHE166 3.6 19.2 1.0 CD1 B:PHE166 3.6 19.4 1.0 CA B:PHE166 3.6 19.5 1.0 HA B:ALA148 3.8 19.2 1.0 HE1 B:TYR149 3.9 21.0 1.0 HE3 B:LYS169 3.9 23.1 1.0 N B:PHE166 4.0 19.4 1.0 CG B:PHE166 4.0 19.1 1.0 CD1 B:TYR149 4.2 20.3 1.0 HZ2 B:LYS169 4.2 18.8 1.0 O1A B:FAD302 4.2 19.8 1.0 H B:PHE166 4.3 19.6 1.0 ND1 B:HIS153 4.3 22.4 1.0 NE2 B:HIS153 4.3 20.7 1.0 HD1 B:HIS153 4.3 23.3 1.0 HE2 B:HIS153 4.3 23.2 1.0 CE1 B:TYR149 4.4 20.1 1.0 HB3 B:PHE166 4.5 20.6 1.0 HB3 B:LYS169 4.6 22.1 1.0 O B:ASP162 4.6 21.0 1.0 H2B B:FAD302 4.6 22.4 1.0 H B:TYR149 4.6 19.3 1.0 C B:HIS165 4.7 19.6 1.0 HO2A B:FAD302 4.7 22.3 1.0 C B:ALA147 4.7 17.9 1.0 CA B:ALA148 4.7 18.4 1.0 CE1 B:PHE166 4.8 19.9 1.0 O B:HIS165 4.8 22.1 1.0 CD B:LYS169 4.8 24.7 1.0 OD1 B:ASP162 4.8 24.7 1.0 HE1 B:PHE166 4.9 21.7 1.0 HD3 B:LYS169 4.9 25.4 1.0 O2P B:FAD302 4.9 20.3 1.0 HB2 B:LYS169 4.9 22.1 1.0 C B:PHE166 5.0 19.0 1.0

K.Yamada, J.Mendoza, M.Koutmos. 5-Formyltetrahydrofolate Promotes Conformational Remodeling in A Methylenetetrahydrofolate Reductase Active Site and Inhibits Its Activity. J.Biol.Chem. 02855 2022.
ISSN: ESSN 1083-351X
PubMed: 36592927
DOI: 10.1016/J.JBC.2022.102855