Chlorine in PDB 6qyq: Crystal Structure of Human Thymidylate Synthase (Hts) Variant R175C

All present enzymatic activity of Crystal Structure of Human Thymidylate Synthase (Hts) Variant R175C:
2.1.1.45;

The structure of Crystal Structure of Human Thymidylate Synthase (Hts) Variant R175C, PDB code: 6qyq was solved by C.Pozzi, M.Mangani, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.70 / 2.25
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	96.490, 96.520, 139.080, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 25.1

The binding sites of Chlorine atom in the Crystal Structure of Human Thymidylate Synthase (Hts) Variant R175C (pdb code 6qyq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Human Thymidylate Synthase (Hts) Variant R175C, PDB code: 6qyq:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Human Thymidylate Synthase (Hts) Variant R175C


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Thymidylate Synthase (Hts) Variant R175C within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:81.8 occ:1.00 NH1 A:ARG147 3.0 64.4 1.0 OG A:SER151 3.0 58.2 1.0 CB A:SER151 3.8 52.6 1.0 CA A:SER151 3.9 55.2 1.0 N A:ASP152 4.1 58.4 1.0 CZ A:ARG147 4.2 61.5 1.0 CD A:ARG147 4.4 57.0 1.0 C A:SER151 4.6 56.5 1.0 NE A:ARG147 4.7 60.6 1.0 N A:SER151 5.0 56.2 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Human Thymidylate Synthase (Hts) Variant R175C


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Thymidylate Synthase (Hts) Variant R175C within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl402 b:72.9 occ:1.00 NH1 C:ARG147 3.2 67.4 1.0 OG C:SER151 3.6 51.7 1.0 CA C:SER151 4.0 54.4 1.0 CB C:SER151 4.1 51.1 1.0 N C:ASP152 4.2 59.7 1.0 CZ C:ARG147 4.5 67.0 1.0 CD C:ARG147 4.6 63.1 1.0 C C:SER151 4.7 55.4 1.0 NE C:ARG147 5.0 66.2 1.0 N C:SER151 5.0 53.4 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Human Thymidylate Synthase (Hts) Variant R175C


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human Thymidylate Synthase (Hts) Variant R175C within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl403 b:76.9 occ:1.00 OG1 C:THR306 3.2 51.6 1.0 N C:THR306 3.6 44.7 1.0 NE C:ARG78 3.7 49.3 1.0 CA C:PRO305 4.1 42.0 1.0 CB C:THR306 4.2 49.2 1.0 CD C:ARG78 4.3 46.6 1.0 C C:PRO305 4.4 42.6 1.0 CA C:THR306 4.5 46.2 1.0 O C:HOH568 4.7 38.8 1.0 CZ C:ARG78 4.7 52.5 1.0 NH2 C:ARG78 4.7 55.9 1.0 CB C:PRO305 4.8 42.3 1.0 CB C:ARG78 4.9 41.2 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Human Thymidylate Synthase (Hts) Variant R175C


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Human Thymidylate Synthase (Hts) Variant R175C within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:73.9 occ:1.00 NZ B:LYS284 3.8 79.1 1.0 CE B:LYS284 4.4 74.3 1.0 OE1 B:GLU286 4.9 81.0 1.0

C.Pozzi, S.Ferrari, R.Luciani, M.P.Costi, S.Mangani. Structural and Functional Characterization of the Human Thymidylate Synthase (Hts) Interface Variant R175C, New Perspectives For the Development of Hts Inhibitors. Molecules V. 24 2019.
ISSN: ESSN 1420-3049
PubMed: 30959951
DOI: 10.3390/MOLECULES24071362