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Fluorine in PDB 3qsb: Structure of E. Coli Poliiibeta with (Z)-5-(1-((4'-Fluorobiphenyl-4- Yl)Methoxyimino)Butyl)-2,2-Dimethyl-4,6-Dioxocyclohexanecarbonitrile

Enzymatic activity of Structure of E. Coli Poliiibeta with (Z)-5-(1-((4'-Fluorobiphenyl-4- Yl)Methoxyimino)Butyl)-2,2-Dimethyl-4,6-Dioxocyclohexanecarbonitrile

All present enzymatic activity of Structure of E. Coli Poliiibeta with (Z)-5-(1-((4'-Fluorobiphenyl-4- Yl)Methoxyimino)Butyl)-2,2-Dimethyl-4,6-Dioxocyclohexanecarbonitrile:
2.7.7.7;

Protein crystallography data

The structure of Structure of E. Coli Poliiibeta with (Z)-5-(1-((4'-Fluorobiphenyl-4- Yl)Methoxyimino)Butyl)-2,2-Dimethyl-4,6-Dioxocyclohexanecarbonitrile, PDB code: 3qsb was solved by G.Wijffels, W.M.Johnson, A.J.Oakley, K.Turner, V.C.Epa, S.J.Briscoe, M.Polley, A.J.Liepa, A.Hofmann, J.Buchardt, C.Christensen, P.Prosselkov, B.P.Dalrymple, P.F.Alewood, P.A.Jennings, N.E.Dixon, D.A.Winkler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 24.69 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 79.176, 66.519, 83.117, 90.00, 115.86, 90.00
R / Rfree (%) 24.2 / 31.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of E. Coli Poliiibeta with (Z)-5-(1-((4'-Fluorobiphenyl-4- Yl)Methoxyimino)Butyl)-2,2-Dimethyl-4,6-Dioxocyclohexanecarbonitrile (pdb code 3qsb). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of E. Coli Poliiibeta with (Z)-5-(1-((4'-Fluorobiphenyl-4- Yl)Methoxyimino)Butyl)-2,2-Dimethyl-4,6-Dioxocyclohexanecarbonitrile, PDB code: 3qsb:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3qsb

Go back to Fluorine Binding Sites List in 3qsb
Fluorine binding site 1 out of 2 in the Structure of E. Coli Poliiibeta with (Z)-5-(1-((4'-Fluorobiphenyl-4- Yl)Methoxyimino)Butyl)-2,2-Dimethyl-4,6-Dioxocyclohexanecarbonitrile


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of E. Coli Poliiibeta with (Z)-5-(1-((4'-Fluorobiphenyl-4- Yl)Methoxyimino)Butyl)-2,2-Dimethyl-4,6-Dioxocyclohexanecarbonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F367

b:26.1
occ:1.00
 F1 A:743367 0.0 26.1 1.0
C1 A:743367 1.3 26.1 1.0
C2 A:743367 2.3 24.3 1.0
C6 A:743367 2.4 22.5 1.0
CG1 A:VAL360 3.0 15.8 1.0
N A:MET362 3.4 18.9 0.5
N A:MET362 3.5 18.6 0.5
CB A:SER346 3.6 30.8 1.0
C3 A:743367 3.6 24.6 1.0
C5 A:743367 3.6 21.1 1.0
C A:VAL361 3.7 18.4 1.0
CB A:MET362 3.8 19.5 0.5
CA A:MET362 3.8 20.8 0.5
O A:HIS175 3.9 14.4 1.0
N A:VAL361 3.9 15.3 1.0
CA A:MET362 3.9 20.2 0.5
C A:VAL360 4.0 15.5 1.0
O A:VAL360 4.0 14.6 1.0
CA A:VAL361 4.1 17.4 1.0
CB A:MET362 4.1 18.4 0.5
CB A:VAL360 4.1 15.2 1.0
SD A:MET362 4.1 24.0 0.5
C4 A:743367 4.1 19.1 1.0
CG1 A:VAL247 4.2 22.8 1.0
O A:VAL361 4.2 18.0 1.0
O A:HOH520 4.3 36.9 1.0
OG A:SER346 4.3 33.8 1.0
CG A:MET362 4.3 23.1 0.5
O A:HOH513 4.3 50.4 1.0
C A:HIS175 4.6 14.2 1.0
CA A:VAL360 4.7 15.5 1.0
CE A:MET362 4.8 24.6 0.5
CA A:SER346 4.8 30.1 1.0
CA A:ARG176 4.9 14.3 1.0
CE A:MET362 5.0 15.5 0.5

Fluorine binding site 2 out of 2 in 3qsb

Go back to Fluorine Binding Sites List in 3qsb
Fluorine binding site 2 out of 2 in the Structure of E. Coli Poliiibeta with (Z)-5-(1-((4'-Fluorobiphenyl-4- Yl)Methoxyimino)Butyl)-2,2-Dimethyl-4,6-Dioxocyclohexanecarbonitrile


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of E. Coli Poliiibeta with (Z)-5-(1-((4'-Fluorobiphenyl-4- Yl)Methoxyimino)Butyl)-2,2-Dimethyl-4,6-Dioxocyclohexanecarbonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F367

b:31.1
occ:1.00
 F1 B:743367 0.0 31.1 1.0
C1 B:743367 1.3 31.5 1.0
C2 B:743367 2.4 29.9 1.0
C6 B:743367 2.4 31.5 1.0
CG1 B:VAL360 2.9 17.3 1.0
N B:MET362 3.3 20.8 0.3
N B:MET362 3.3 21.6 0.7
CB B:SER346 3.4 26.3 1.0
C B:VAL361 3.6 20.3 1.0
C3 B:743367 3.6 31.5 1.0
C5 B:743367 3.6 30.2 1.0
CB B:MET362 3.6 24.7 0.7
CA B:MET362 3.8 23.3 0.7
CA B:MET362 3.8 22.2 0.3
CB B:MET362 3.8 22.0 0.3
O B:HIS175 3.9 18.3 1.0
N B:VAL361 3.9 17.0 1.0
CA B:VAL361 3.9 17.5 1.0
C B:VAL360 3.9 16.3 1.0
OG B:SER346 4.0 29.4 1.0
O B:VAL360 4.0 15.7 1.0
CG1 B:VAL247 4.1 22.9 1.0
CB B:VAL360 4.1 17.4 1.0
SD B:MET362 4.1 16.2 0.3
C4 B:743367 4.1 24.9 1.0
O B:VAL361 4.2 17.5 1.0
CG B:MET362 4.3 25.5 0.7
CG B:MET362 4.5 20.8 0.3
C B:HIS175 4.6 18.7 1.0
CE B:MET362 4.6 16.2 0.3
CA B:VAL360 4.7 17.5 1.0
CA B:SER346 4.7 26.5 1.0
O B:HOH440 4.8 41.6 1.0
CA B:ARG176 4.9 16.2 1.0
CE B:MET362 5.0 24.3 0.7

Reference:

G.Wijffels, W.M.Johnson, A.J.Oakley, K.Turner, V.C.Epa, S.J.Briscoe, M.Polley, A.J.Liepa, A.Hofmann, J.Buchardt, C.Christensen, P.Prosselkov, B.P.Dalrymple, P.F.Alewood, P.A.Jennings, N.E.Dixon, D.A.Winkler. Binding Inhibitors of the Bacterial Sliding Clamp By Design J.Med.Chem. V. 54 4831 2011.
ISSN: ISSN 0022-2623
PubMed: 21604761
DOI: 10.1021/JM2004333
Page generated: Wed Jul 31 22:08:53 2024

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