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Chlorine in PDB 4dfr: Crystal Structures of Escherichia Coli and Lactobacillus Casei Dihydrofolate Reductase Refined at 1.7 Angstroms Resolution. I. General Features and Binding of Methotrexate

Enzymatic activity of Crystal Structures of Escherichia Coli and Lactobacillus Casei Dihydrofolate Reductase Refined at 1.7 Angstroms Resolution. I. General Features and Binding of Methotrexate

All present enzymatic activity of Crystal Structures of Escherichia Coli and Lactobacillus Casei Dihydrofolate Reductase Refined at 1.7 Angstroms Resolution. I. General Features and Binding of Methotrexate:
1.5.1.3;

Protein crystallography data

The structure of Crystal Structures of Escherichia Coli and Lactobacillus Casei Dihydrofolate Reductase Refined at 1.7 Angstroms Resolution. I. General Features and Binding of Methotrexate, PDB code: 4dfr was solved by D.J.Filman, D.A.Matthews, J.T.Bolin, J.Kraut, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) N/A / 1.70
Space group P 61
Cell size a, b, c (Å), α, β, γ (°) 93.220, 93.220, 73.560, 90.00, 90.00, 120.00
R / Rfree (%) 15.5 / n/a

Other elements in 4dfr:

The structure of Crystal Structures of Escherichia Coli and Lactobacillus Casei Dihydrofolate Reductase Refined at 1.7 Angstroms Resolution. I. General Features and Binding of Methotrexate also contains other interesting chemical elements:

Calcium (Ca) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structures of Escherichia Coli and Lactobacillus Casei Dihydrofolate Reductase Refined at 1.7 Angstroms Resolution. I. General Features and Binding of Methotrexate (pdb code 4dfr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structures of Escherichia Coli and Lactobacillus Casei Dihydrofolate Reductase Refined at 1.7 Angstroms Resolution. I. General Features and Binding of Methotrexate, PDB code: 4dfr:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4dfr

Go back to Chlorine Binding Sites List in 4dfr
Chlorine binding site 1 out of 2 in the Crystal Structures of Escherichia Coli and Lactobacillus Casei Dihydrofolate Reductase Refined at 1.7 Angstroms Resolution. I. General Features and Binding of Methotrexate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structures of Escherichia Coli and Lactobacillus Casei Dihydrofolate Reductase Refined at 1.7 Angstroms Resolution. I. General Features and Binding of Methotrexate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl160

b:28.6
occ:1.00
 O A:HOH230 2.7 49.0 0.9
O A:HOH374 2.8 42.9 0.3
N A:GLY96 3.5 19.2 1.0
N A:HIS45 3.6 19.3 1.0
CB A:HIS45 3.6 20.2 1.0
OG1 A:THR46 3.6 22.7 1.0
CA A:GLY43 3.7 21.9 1.0
C A:GLY43 3.7 19.5 1.0
O A:HOH197 3.7 46.8 1.1
N A:THR46 3.7 19.7 1.0
CA A:GLY96 3.7 21.9 1.0
O A:HOH375 3.9 34.5 0.3
O A:HOH189 3.9 40.1 1.1
N A:ARG44 4.0 20.4 1.0
O A:GLY43 4.1 20.4 1.0
N A:GLY43 4.1 21.9 1.0
CA A:HIS45 4.1 16.5 1.0
ND1 A:HIS45 4.1 24.9 1.0
O A:HOH231 4.2 47.7 1.1
C A:ARG44 4.3 23.1 1.0
CG A:HIS45 4.4 21.6 1.0
C A:GLY95 4.4 23.6 1.0
C A:HIS45 4.4 16.3 1.0
CB A:THR46 4.4 24.1 1.0
O A:GLY95 4.4 23.1 1.0
CA A:THR46 4.5 19.4 1.0
C A:GLY96 4.6 21.9 1.0
CA A:ARG44 4.7 22.5 1.0
O A:HOH376 4.9 56.3 0.5

Chlorine binding site 2 out of 2 in 4dfr

Go back to Chlorine Binding Sites List in 4dfr
Chlorine binding site 2 out of 2 in the Crystal Structures of Escherichia Coli and Lactobacillus Casei Dihydrofolate Reductase Refined at 1.7 Angstroms Resolution. I. General Features and Binding of Methotrexate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structures of Escherichia Coli and Lactobacillus Casei Dihydrofolate Reductase Refined at 1.7 Angstroms Resolution. I. General Features and Binding of Methotrexate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl160

b:31.9
occ:1.00
 O B:HOH285 2.9 46.3 1.1
N B:GLY96 3.2 21.2 1.0
OG1 B:THR46 3.3 24.0 1.0
N B:THR46 3.4 26.0 1.0
CA B:GLY43 3.6 29.7 1.0
C B:GLY43 3.6 24.6 1.0
CB B:HIS45 3.8 35.3 1.0
CB B:HIS45 3.8 34.7 0.1
N B:HIS45 3.8 27.2 1.0
N B:HIS45 3.8 33.8 0.1
CA B:GLY96 3.9 22.3 1.0
N B:GLY43 3.9 22.8 1.0
O B:GLY43 4.0 26.1 1.0
CB B:THR46 4.0 26.8 1.0
C B:HIS45 4.1 28.0 1.0
CA B:HIS45 4.1 26.5 1.0
CA B:HIS45 4.1 34.4 0.1
C B:HIS45 4.1 34.0 0.0
C B:GLY95 4.1 22.3 1.0
N B:ARG44 4.1 27.2 1.0
O B:GLY95 4.2 28.5 1.0
CA B:THR46 4.2 24.9 1.0
CD2 B:HIS45 4.3 43.3 1.0
O B:HOH284 4.4 53.5 1.0
CG B:HIS45 4.5 38.6 1.0
C B:ARG44 4.7 24.3 1.0
O B:HOH176 4.7 27.2 1.0
C B:GLY96 4.7 22.8 1.0
CA B:ARG44 4.9 30.7 1.0
CG2 B:VAL99 4.9 23.1 1.0
O B:HOH236 4.9 54.1 1.0
O B:HOH180 4.9 30.2 1.0
CG B:HIS45 5.0 35.9 0.5

Reference:

J.T.Bolin, D.J.Filman, D.A.Matthews, R.C.Hamlin, J.Kraut. Crystal Structures of Escherichia Coli and Lactobacillus Casei Dihydrofolate Reductase Refined at 1.7 A Resolution. I. General Features and Binding of Methotrexate. J.Biol.Chem. V. 257 13650 1982.
ISSN: ISSN 0021-9258
PubMed: 6815178
Page generated: Fri Jul 11 14:21:27 2025

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