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Fluorine in PDB 7f3b: Cocrystallization of Escherichia Coli Dihydrofolate Reductase (Dhfr) and Its Pyrrolo[3,2-F]Quinazoline Inhibitor.

Enzymatic activity of Cocrystallization of Escherichia Coli Dihydrofolate Reductase (Dhfr) and Its Pyrrolo[3,2-F]Quinazoline Inhibitor.

All present enzymatic activity of Cocrystallization of Escherichia Coli Dihydrofolate Reductase (Dhfr) and Its Pyrrolo[3,2-F]Quinazoline Inhibitor.:
1.5.1.3;

Protein crystallography data

The structure of Cocrystallization of Escherichia Coli Dihydrofolate Reductase (Dhfr) and Its Pyrrolo[3,2-F]Quinazoline Inhibitor., PDB code: 7f3b was solved by H.Wang, X.F.You, X.Y.Yang, Y.Li, W.Hong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.39 / 2.81
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 64.193, 64.193, 215.253, 90, 90, 120
R / Rfree (%) 21.5 / 27.3

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Cocrystallization of Escherichia Coli Dihydrofolate Reductase (Dhfr) and Its Pyrrolo[3,2-F]Quinazoline Inhibitor. (pdb code 7f3b). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Cocrystallization of Escherichia Coli Dihydrofolate Reductase (Dhfr) and Its Pyrrolo[3,2-F]Quinazoline Inhibitor., PDB code: 7f3b:

Fluorine binding site 1 out of 1 in 7f3b

Go back to Fluorine Binding Sites List in 7f3b
Fluorine binding site 1 out of 1 in the Cocrystallization of Escherichia Coli Dihydrofolate Reductase (Dhfr) and Its Pyrrolo[3,2-F]Quinazoline Inhibitor.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Cocrystallization of Escherichia Coli Dihydrofolate Reductase (Dhfr) and Its Pyrrolo[3,2-F]Quinazoline Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F200

b:59.2
occ:1.00
 F7 A:D4C200 0.0 59.2 1.0
C2 A:D4C200 1.4 48.7 1.0
C1 A:D4C200 2.3 46.1 1.0
C3 A:D4C200 2.4 47.9 1.0
C8 A:D4C200 2.7 49.1 1.0
O A:SER49 3.6 64.6 1.0
C6 A:D4C200 3.6 46.3 1.0
C4 A:D4C200 3.7 46.2 1.0
OD1 A:ASN18 3.8 91.3 1.0
CA A:ILE50 4.0 48.6 1.0
C A:SER49 4.1 55.9 1.0
C5 A:D4C200 4.1 45.4 1.0
N15 A:D4C200 4.1 52.9 1.0
N A:ILE50 4.3 52.5 1.0
OG A:SER49 4.5 56.3 1.0
CG2 A:ILE50 4.5 50.1 1.0
CB A:ILE50 4.6 47.9 1.0
CG1 A:ILE50 4.6 48.1 1.0
N A:ASN18 4.9 94.4 1.0
CG A:ASN18 4.9 92.6 1.0
O A:ILE50 5.0 54.0 1.0
C A:ILE50 5.0 50.4 1.0
C12 A:D4C200 5.0 52.3 1.0

Reference:

Y.Li, Y.Ouyang, H.Wu, P.Wang, Y.Huang, X.Li, H.Chen, Y.Sun, X.Hu, X.Wang, G.Li, Y.Lu, C.Li, X.Lu, J.Pang, T.Nie, X.Sang, L.Dong, W.Dong, J.Jiang, I.C.Paterson, X.Yang, W.Hong, H.Wang, X.You. The Discovery of 1, 3-Diamino-7H-Pyrrol[3, 2-F]Quinazoline Compounds As Potent Antimicrobial Antifolates. Eur.J.Med.Chem. V. 228 13979 2022.
ISSN: ISSN 0223-5234
PubMed: 34802838
DOI: 10.1016/J.EJMECH.2021.113979
Page generated: Fri Aug 2 06:49:34 2024

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