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

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

The structure of Molecule: Dihydrofolate Reductase (E.C.1.5.1.3) Complexed with Methotrexate and Urea, PDB code: 1ddr 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)	10.00 / 2.45
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 (%)	15.6 / 17.1

The structure of Molecule: Dihydrofolate Reductase (E.C.1.5.1.3) Complexed with Methotrexate and Urea 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 and Urea (pdb code 1ddr). 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 and Urea, PDB code: 1ddr:
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 and Urea


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 and Urea within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:11.8 occ:1.00 N A:HIS45 2.9 8.3 1.0 ND1 A:HIS45 2.9 2.0 1.0 CB A:HIS45 3.1 4.6 1.0 CG A:HIS45 3.4 3.5 1.0 N A:ARG44 3.5 9.0 1.0 CA A:HIS45 3.5 6.5 1.0 C A:GLY43 3.6 7.9 1.0 O A:HOH815 3.7 32.3 1.0 CA A:GLY43 3.8 3.5 1.0 C A:ARG44 3.9 9.7 1.0 N A:THR46 4.1 6.2 1.0 CE1 A:HIS45 4.1 2.0 1.0 CA A:ARG44 4.2 9.8 1.0 O A:GLY43 4.2 5.9 1.0 C A:HIS45 4.3 6.7 1.0 O A:HOH728 4.5 19.4 1.0 N A:GLY43 4.7 5.3 1.0 CD2 A:HIS45 4.7 3.6 1.0 N A:GLY96 4.7 2.0 1.0 CB A:ARG44 4.8 11.4 1.0 OG1 A:THR46 4.8 10.8 1.0

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


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 and Urea within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:23.7 occ:1.00 N B:HIS45 2.8 9.4 1.0 C B:GLY43 3.1 6.2 1.0 CB B:HIS45 3.1 15.0 1.0 CA B:GLY43 3.2 6.1 1.0 N B:THR46 3.2 18.1 1.0 CA B:HIS45 3.3 12.0 1.0 O B:HOH756 3.4 25.6 1.0 N B:ARG44 3.4 7.7 1.0 O B:GLY43 3.4 5.5 1.0 C B:HIS45 3.6 14.1 1.0 CG B:HIS45 3.8 17.4 1.0 C B:ARG44 3.9 8.4 1.0 N B:GLY43 3.9 7.9 1.0 CA B:ARG44 4.2 9.1 1.0 CA B:THR46 4.3 15.5 1.0 OG1 B:THR46 4.3 17.5 1.0 CB B:THR46 4.4 15.8 1.0 ND1 B:HIS45 4.4 18.7 1.0 N B:GLY96 4.4 4.4 1.0 CD2 B:HIS45 4.5 18.3 1.0 O B:GLY95 4.6 2.0 1.0 O B:HIS45 4.8 12.7 1.0 C B:GLY95 5.0 2.0 1.0 O B:ARG44 5.0 2.0 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