Chlorine in PDB 1tsl: L. Casei Thymidylate Synthase with Species Specific Inhibitor

All present enzymatic activity of L. Casei Thymidylate Synthase with Species Specific Inhibitor:
2.1.1.45;

The structure of L. Casei Thymidylate Synthase with Species Specific Inhibitor, PDB code: 1tsl was solved by T.J.Stout, R.M.Stroud, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 2.50
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	78.300, 78.300, 243.200, 90.00, 90.00, 120.00
R / Rfree (%)	16.3 / 25.1

The binding sites of Chlorine atom in the L. Casei Thymidylate Synthase with Species Specific Inhibitor (pdb code 1tsl). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the L. Casei Thymidylate Synthase with Species Specific Inhibitor, PDB code: 1tsl:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the L. Casei Thymidylate Synthase with Species Specific Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of L. Casei Thymidylate Synthase with Species Specific Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl318 b:53.7 occ:1.00 CL1 A:A15318 0.0 53.7 1.0 C15 A:A15318 1.7 53.6 1.0 C16 A:A15318 2.7 53.6 1.0 C14 A:A15318 2.7 53.9 1.0 O3 A:A15318 3.0 52.5 1.0 O A:HOH660 3.1 24.5 1.0 O A:VAL316 3.3 58.6 1.0 CG2 A:THR24 3.7 53.7 1.0 C17 A:A15318 4.0 53.9 1.0 C13 A:A15318 4.0 54.0 1.0 CA A:THR24 4.2 53.6 1.0 C A:VAL316 4.4 56.6 1.0 CB A:THR24 4.4 53.5 1.0 O A:HOH659 4.4 34.8 1.0 C18 A:A15318 4.5 54.1 1.0 O A:ARG23 4.7 54.0 1.0 CA A:VAL316 4.8 54.5 1.0 ND1 A:HIS106 4.9 53.9 1.0 N A:HIS25 5.0 52.4 1.0

Chlorine binding site 2 out of 2 in the L. Casei Thymidylate Synthase with Species Specific Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of L. Casei Thymidylate Synthase with Species Specific Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl318 b:53.4 occ:1.00 CL2 A:A15318 0.0 53.4 1.0 C21 A:A15318 1.7 55.6 1.0 C22 A:A15318 2.7 56.5 1.0 C20 A:A15318 2.7 55.3 1.0 O4 A:A15318 3.0 57.0 1.0 CB A:GLU84 3.0 29.9 1.0 OE1 A:GLU84 3.1 37.9 1.0 CE2 A:TRP85 3.4 26.9 1.0 CD2 A:TRP85 3.5 26.5 1.0 CZ2 A:TRP85 3.7 26.9 1.0 N A:TRP85 3.8 26.8 1.0 NE1 A:TRP85 3.8 25.6 1.0 CD A:GLU84 3.9 37.4 1.0 C A:GLU84 3.9 26.9 1.0 CE3 A:TRP85 3.9 25.9 1.0 CG A:TRP85 4.0 27.7 1.0 CG A:GLU84 4.0 34.3 1.0 C23 A:A15318 4.0 57.0 1.0 C19 A:A15318 4.0 55.1 1.0 CA A:GLU84 4.0 26.7 1.0 CH2 A:TRP85 4.1 28.5 1.0 CD1 A:TRP85 4.1 27.0 1.0 CZ3 A:TRP85 4.1 28.4 1.0 O A:GLU84 4.4 26.3 1.0 CA A:TRP85 4.4 26.7 1.0 C24 A:A15318 4.5 56.6 1.0 OE1 A:GLU88 4.6 44.3 1.0 CB A:TRP85 4.8 26.7 1.0 OE2 A:GLU84 4.9 37.9 1.0 N A:GLU84 4.9 23.8 1.0

T.J.Stout, D.Tondi, M.Rinaldi, D.Barlocco, P.Pecorari, D.V.Santi, I.D.Kuntz, R.M.Stroud, B.K.Shoichet, M.P.Costi. Structure-Based Design of Inhibitors Specific For Bacterial Thymidylate Synthase. Biochemistry V. 38 1607 1999.
ISSN: ISSN 0006-2960
PubMed: 9931028
DOI: 10.1021/BI9815896