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Chlorine in PDB 3l3r: Structural, Computational and Kinetic Data For Antifolate Interactions Against Pneumocystis Jirovecii, Pneumocystis Carinii and Human Dihydrofolate Reductase and Their Active Site Mutants

Enzymatic activity of Structural, Computational and Kinetic Data For Antifolate Interactions Against Pneumocystis Jirovecii, Pneumocystis Carinii and Human Dihydrofolate Reductase and Their Active Site Mutants

All present enzymatic activity of Structural, Computational and Kinetic Data For Antifolate Interactions Against Pneumocystis Jirovecii, Pneumocystis Carinii and Human Dihydrofolate Reductase and Their Active Site Mutants:
1.5.1.3;

Protein crystallography data

The structure of Structural, Computational and Kinetic Data For Antifolate Interactions Against Pneumocystis Jirovecii, Pneumocystis Carinii and Human Dihydrofolate Reductase and Their Active Site Mutants, PDB code: 3l3r was solved by V.Cody, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 26.10 / 2.00
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 84.530, 84.530, 78.423, 90.00, 90.00, 120.00
R / Rfree (%) 17.1 / 25.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structural, Computational and Kinetic Data For Antifolate Interactions Against Pneumocystis Jirovecii, Pneumocystis Carinii and Human Dihydrofolate Reductase and Their Active Site Mutants (pdb code 3l3r). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structural, Computational and Kinetic Data For Antifolate Interactions Against Pneumocystis Jirovecii, Pneumocystis Carinii and Human Dihydrofolate Reductase and Their Active Site Mutants, PDB code: 3l3r:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 3l3r

Go back to Chlorine Binding Sites List in 3l3r
Chlorine binding site 1 out of 2 in the Structural, Computational and Kinetic Data For Antifolate Interactions Against Pneumocystis Jirovecii, Pneumocystis Carinii and Human Dihydrofolate Reductase and Their Active Site Mutants


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structural, Computational and Kinetic Data For Antifolate Interactions Against Pneumocystis Jirovecii, Pneumocystis Carinii and Human Dihydrofolate Reductase and Their Active Site Mutants within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl187

b:46.1
occ:1.00
 CL2 A:OAG187 0.0 46.1 1.0
C11 A:OAG187 1.7 44.8 1.0
C3' A:OAG187 2.7 45.5 1.0
C1' A:OAG187 2.8 40.9 1.0
N1 A:OAG187 3.0 38.0 1.0
O A:HOH297 3.8 29.8 1.0
CE1 A:PHE31 3.9 33.5 1.0
CZ A:PHE31 3.9 34.1 1.0
C12 A:OAG187 4.0 42.6 1.0
C6' A:OAG187 4.1 42.7 1.0
CD A:PRO61 4.3 24.0 1.0
O A:SER59 4.3 17.1 1.0
C1 A:OAG187 4.4 36.3 1.0
C5' A:OAG187 4.5 43.8 1.0
CG A:LEU22 4.6 26.2 1.0
CD1 A:LEU22 4.7 28.2 1.0
C7' A:OAG187 4.9 30.7 1.0
CG A:PRO61 4.9 25.7 1.0

Chlorine binding site 2 out of 2 in 3l3r

Go back to Chlorine Binding Sites List in 3l3r
Chlorine binding site 2 out of 2 in the Structural, Computational and Kinetic Data For Antifolate Interactions Against Pneumocystis Jirovecii, Pneumocystis Carinii and Human Dihydrofolate Reductase and Their Active Site Mutants


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structural, Computational and Kinetic Data For Antifolate Interactions Against Pneumocystis Jirovecii, Pneumocystis Carinii and Human Dihydrofolate Reductase and Their Active Site Mutants within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl187

b:48.4
occ:1.00
 CL5 A:OAG187 0.0 48.4 1.0
C5' A:OAG187 1.7 43.8 1.0
C12 A:OAG187 2.7 42.6 1.0
C6' A:OAG187 2.7 42.7 1.0
O A:HOH290 2.9 26.8 1.0
O A:HOH212 3.2 20.8 1.0
CD2 A:LEU67 3.3 20.8 1.0
C3' A:OAG187 4.0 45.5 1.0
C1' A:OAG187 4.0 40.9 1.0
CB A:ASN64 4.2 31.4 1.0
CE2 A:PHE34 4.3 22.1 1.0
C11 A:OAG187 4.5 44.8 1.0
CG2 A:ILE60 4.5 15.1 1.0
CG A:ASN64 4.6 33.9 1.0
CD2 A:PHE34 4.7 22.8 1.0
O A:ASN64 4.8 30.2 1.0
CG A:LEU67 4.8 17.7 1.0
O A:HOH203 4.8 31.9 1.0
OD1 A:ASN64 4.8 39.9 1.0

Reference:

V.Cody, J.Pace, S.F.Queener, O.O.Adair, A.Gangjee. Kinetic and Structural Analysis For Potent Antifolate Inhibition of Pneumocystis Jirovecii, Pneumocystis Carinii, and Human Dihydrofolate Reductases and Their Active-Site Variants. Antimicrob.Agents Chemother. V. 57 2669 2013.
ISSN: ISSN 0066-4804
PubMed: 23545530
DOI: 10.1128/AAC.00172-13
Page generated: Sat Dec 12 09:52:25 2020

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