Chlorine in PDB 1dds: Molecule: Dihydrofolate Reductase (E.C.1.5.1.3) Complexed with Methotrexate

All present enzymatic activity of Molecule: Dihydrofolate Reductase (E.C.1.5.1.3) Complexed with Methotrexate:
1.5.1.3;

The structure of Molecule: Dihydrofolate Reductase (E.C.1.5.1.3) Complexed with Methotrexate, PDB code: 1dds was solved by H.P.Yennawar, G.K.Farber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.20
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	93.181, 93.185, 73.886, 90.00, 90.00, 120.00
R / Rfree (%)	17.7 / 20

The structure of Molecule: Dihydrofolate Reductase (E.C.1.5.1.3) Complexed with Methotrexate also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the Molecule: Dihydrofolate Reductase (E.C.1.5.1.3) Complexed with Methotrexate (pdb code 1dds). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Molecule: Dihydrofolate Reductase (E.C.1.5.1.3) Complexed with Methotrexate, PDB code: 1dds:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Molecule: Dihydrofolate Reductase (E.C.1.5.1.3) Complexed with Methotrexate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Molecule: Dihydrofolate Reductase (E.C.1.5.1.3) Complexed with Methotrexate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:13.5 occ:1.00 ND1 A:HIS45 2.7 16.9 1.0 N A:ARG44 2.8 6.2 1.0 N A:HIS45 2.8 4.7 1.0 O A:HOH715 3.3 29.0 1.0 CA A:ARG44 3.3 7.3 1.0 CG A:HIS45 3.5 13.1 1.0 C A:GLY43 3.6 5.3 1.0 C A:ARG44 3.6 6.4 1.0 CB A:ARG44 3.6 14.1 1.0 CE1 A:HIS45 3.6 17.0 1.0 CB A:HIS45 3.7 8.5 1.0 CA A:HIS45 3.8 5.1 1.0 CA A:GLY43 4.0 5.7 1.0 O A:GLY43 4.4 8.4 1.0 CD2 A:HIS45 4.7 16.7 1.0 NE2 A:HIS45 4.7 19.3 1.0 CG A:ARG44 4.7 18.8 1.0 O A:ARG44 4.8 8.8 1.0 O A:HOH716 4.8 50.2 1.0 N A:THR46 4.8 5.2 1.0 C A:HIS45 4.9 5.9 1.0

Chlorine binding site 2 out of 2 in the Molecule: Dihydrofolate Reductase (E.C.1.5.1.3) Complexed with Methotrexate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Molecule: Dihydrofolate Reductase (E.C.1.5.1.3) Complexed with Methotrexate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:13.0 occ:1.00 N B:HIS45 2.8 13.0 1.0 N B:THR46 2.9 12.7 1.0 C B:GLY43 3.2 11.7 1.0 CB B:HIS45 3.2 16.0 1.0 CA B:HIS45 3.3 12.4 1.0 CA B:GLY43 3.3 8.1 1.0 O B:GLY43 3.4 10.8 1.0 C B:HIS45 3.5 12.9 1.0 N B:ARG44 3.6 14.1 1.0 OG1 B:THR46 3.8 4.7 1.0 N B:GLY43 3.9 7.7 1.0 C B:ARG44 3.9 14.3 1.0 CB B:THR46 4.0 3.4 1.0 CA B:THR46 4.0 8.9 1.0 CG B:HIS45 4.0 18.5 1.0 CD2 B:HIS45 4.1 18.8 1.0 N B:GLY96 4.1 4.9 1.0 CA B:ARG44 4.4 15.9 1.0 O B:HIS45 4.6 13.7 1.0 O B:GLY95 4.7 4.9 1.0 C B:GLY95 4.8 3.9 1.0 CA B:GLY96 4.9 4.8 1.0 O B:ARG44 4.9 14.9 1.0

J.Dunbar, H.P.Yennawar, S.Banerjee, J.Luo, G.K.Farber. The Effect of Denaturants on Protein Structure. Protein Sci. V. 6 1727 1997.
ISSN: ISSN 0961-8368
PubMed: 9260285