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Chlorine in PDB 4lag: Structure-Based Design of New Dihydrofolate Reductase Antibacterial Agents: 7-(Benzimidazol-1-Yl)-2,4-Diaminoquinazolines

Enzymatic activity of Structure-Based Design of New Dihydrofolate Reductase Antibacterial Agents: 7-(Benzimidazol-1-Yl)-2,4-Diaminoquinazolines

All present enzymatic activity of Structure-Based Design of New Dihydrofolate Reductase Antibacterial Agents: 7-(Benzimidazol-1-Yl)-2,4-Diaminoquinazolines:
1.5.1.3;

Protein crystallography data

The structure of Structure-Based Design of New Dihydrofolate Reductase Antibacterial Agents: 7-(Benzimidazol-1-Yl)-2,4-Diaminoquinazolines, PDB code: 4lag was solved by M.T.Hilgers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 26.55 / 1.70
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 79.302, 79.302, 107.206, 90.00, 90.00, 120.00
R / Rfree (%) 19.6 / 21.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure-Based Design of New Dihydrofolate Reductase Antibacterial Agents: 7-(Benzimidazol-1-Yl)-2,4-Diaminoquinazolines (pdb code 4lag). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Structure-Based Design of New Dihydrofolate Reductase Antibacterial Agents: 7-(Benzimidazol-1-Yl)-2,4-Diaminoquinazolines, PDB code: 4lag:

Chlorine binding site 1 out of 1 in 4lag

Go back to Chlorine Binding Sites List in 4lag
Chlorine binding site 1 out of 1 in the Structure-Based Design of New Dihydrofolate Reductase Antibacterial Agents: 7-(Benzimidazol-1-Yl)-2,4-Diaminoquinazolines


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure-Based Design of New Dihydrofolate Reductase Antibacterial Agents: 7-(Benzimidazol-1-Yl)-2,4-Diaminoquinazolines within 5.0Å range:
probe atom residue distance (Å) B Occ
X:Cl202

b:18.0
occ:1.00
 CL1 X:1VN202 0.0 18.0 1.0
C8 X:1VN202 1.8 17.3 1.0
C7 X:1VN202 2.7 17.3 1.0
C9 X:1VN202 2.8 18.1 1.0
N14 X:1VN202 3.1 18.5 1.0
C18 X:1VN202 3.3 19.8 1.0
CE2 X:PHE93 3.3 21.3 1.0
C25 X:1VN202 3.4 19.6 1.0
N29 X:1VN202 3.4 18.0 1.0
CG2 X:ILE51 3.5 27.1 1.0
CG2 X:THR47 3.7 17.6 1.0
CD2 X:PHE93 3.9 21.2 1.0
CZ X:PHE93 3.9 21.2 1.0
C15 X:1VN202 3.9 20.0 1.0
C6 X:1VN202 4.0 16.9 1.0
C10 X:1VN202 4.1 17.4 1.0
C28 X:1VN202 4.2 17.6 1.0
N17 X:1VN202 4.2 20.1 1.0
C5N X:NAP201 4.4 16.0 1.0
S26 X:1VN202 4.4 19.3 1.0
C5 X:1VN202 4.6 16.5 1.0
C16 X:1VN202 4.6 20.5 1.0
O X:PHE93 4.7 16.4 1.0
C19 X:1VN202 4.7 20.3 1.0
C4N X:NAP201 4.7 15.8 1.0
C27 X:1VN202 4.7 19.3 1.0
CE1 X:PHE93 4.8 20.4 1.0
CG X:PHE93 4.8 19.3 1.0
CB X:ILE51 4.9 27.0 1.0
CD1 X:ILE51 5.0 27.7 1.0

Reference:

T.Lam, M.T.Hilgers, M.L.Cunningham, B.P.Kwan, K.J.Nelson, V.Brown-Driver, V.Ong, M.Trzoss, G.Hough, K.J.Shaw, J.Finn. Structure-Based Design of New Dihydrofolate Reductase Antibacterial Agents: 7-(Benzimidazol-1-Yl)-2,4-Diaminoquinazolines. J.Med.Chem. V. 57 651 2014.
ISSN: ISSN 0022-2623
PubMed: 24428639
DOI: 10.1021/JM401204G
Page generated: Sun Jul 21 18:46:31 2024

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