Chlorine in PDB 3cl9: Structure of Bifunctional Tcdhfr-Ts in Complex with Mtx

All present enzymatic activity of Structure of Bifunctional Tcdhfr-Ts in Complex with Mtx:
1.5.1.3; 2.1.1.45;

The structure of Structure of Bifunctional Tcdhfr-Ts in Complex with Mtx, PDB code: 3cl9 was solved by N.Schormann, O.Senkovich, D.Chattopadhyay, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.78 / 3.30
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	121.050, 121.050, 260.760, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 24.9

The binding sites of Chlorine atom in the Structure of Bifunctional Tcdhfr-Ts in Complex with Mtx (pdb code 3cl9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structure of Bifunctional Tcdhfr-Ts in Complex with Mtx, PDB code: 3cl9:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Structure of Bifunctional Tcdhfr-Ts in Complex with Mtx


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Bifunctional Tcdhfr-Ts in Complex with Mtx within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl901 b:99.5 occ:1.00 NH2 A:ARG78 3.2 84.5 1.0 NH1 A:ARG78 3.6 84.9 1.0 NZ A:LYS79 3.8 87.8 1.0 CZ A:ARG78 3.8 85.0 1.0 CE A:LYS79 4.2 87.8 1.0 CD A:LYS79 4.9 87.7 1.0

Chlorine binding site 2 out of 3 in the Structure of Bifunctional Tcdhfr-Ts in Complex with Mtx


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Bifunctional Tcdhfr-Ts in Complex with Mtx within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl902 b:0.5 occ:1.00 NH1 A:ARG53 3.5 82.2 1.0 NH2 A:ARG53 3.6 82.3 1.0 CZ A:ARG53 4.0 82.1 1.0 CD A:LYS50 4.7 81.0 1.0

Chlorine binding site 3 out of 3 in the Structure of Bifunctional Tcdhfr-Ts in Complex with Mtx


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Bifunctional Tcdhfr-Ts in Complex with Mtx within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl903 b:98.2 occ:1.00 N A:GLU336 3.4 92.2 1.0 CB A:GLU336 4.0 92.1 1.0 CA A:GLU335 4.0 92.7 1.0 NH1 A:ARG323 4.2 94.4 1.0 C A:GLU335 4.2 92.4 1.0 CB A:GLU335 4.2 92.8 1.0 CA A:GLU336 4.3 91.9 1.0 CD A:ARG323 4.4 95.0 1.0 CZ A:ARG323 4.8 94.4 1.0 NE A:ARG323 4.9 94.5 1.0 OE1 A:GLU336 4.9 91.3 1.0

N.Schormann, O.Senkovich, K.Walker, D.L.Wright, A.C.Anderson, A.Rosowsky, S.Ananthan, B.Shinkre, S.Velu, D.Chattopadhyay. Structure-Based Approach to Pharmacophore Identification, in Silico Screening, and Three-Dimensional Quantitative Structure-Activity Relationship Studies For Inhibitors of Trypanosoma Cruzi Dihydrofolate Reductase Function. Proteins V. 73 889 2008.
ISSN: ISSN 0887-3585
PubMed: 18536013
DOI: 10.1002/PROT.22115