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Fluorine in PDB 2fq6: Cystathionine Beta-Lyase (Cbl) From Escherichia Coli in Complex with N-Hydrazinocarbonylmethyl-2-Trifluoromethyl-Benzamide

Enzymatic activity of Cystathionine Beta-Lyase (Cbl) From Escherichia Coli in Complex with N-Hydrazinocarbonylmethyl-2-Trifluoromethyl-Benzamide

All present enzymatic activity of Cystathionine Beta-Lyase (Cbl) From Escherichia Coli in Complex with N-Hydrazinocarbonylmethyl-2-Trifluoromethyl-Benzamide:
4.4.1.8;

Protein crystallography data

The structure of Cystathionine Beta-Lyase (Cbl) From Escherichia Coli in Complex with N-Hydrazinocarbonylmethyl-2-Trifluoromethyl-Benzamide, PDB code: 2fq6 was solved by M.S.Junop, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 76.70 / 1.78
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 59.830, 153.470, 151.450, 90.00, 90.00, 90.00
R / Rfree (%) 16.9 / 22.5

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Cystathionine Beta-Lyase (Cbl) From Escherichia Coli in Complex with N-Hydrazinocarbonylmethyl-2-Trifluoromethyl-Benzamide (pdb code 2fq6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Cystathionine Beta-Lyase (Cbl) From Escherichia Coli in Complex with N-Hydrazinocarbonylmethyl-2-Trifluoromethyl-Benzamide, PDB code: 2fq6:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 2fq6

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Fluorine binding site 1 out of 6 in the Cystathionine Beta-Lyase (Cbl) From Escherichia Coli in Complex with N-Hydrazinocarbonylmethyl-2-Trifluoromethyl-Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Cystathionine Beta-Lyase (Cbl) From Escherichia Coli in Complex with N-Hydrazinocarbonylmethyl-2-Trifluoromethyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F700

b:19.6
occ:1.00
 F2 A:P3F700 0.0 19.6 1.0
C18 A:P3F700 1.3 22.1 1.0
F3 A:P3F700 2.1 19.5 1.0
F1 A:P3F700 2.2 21.0 1.0
C16 A:P3F700 2.3 19.9 1.0
C11 A:P3F700 2.9 20.8 1.0
C10 A:P3F700 3.0 21.5 1.0
O A:HOH1126 3.0 53.9 1.0
C15 A:P3F700 3.3 18.7 1.0
N4 A:P3F700 3.4 19.2 1.0
O6 A:P3F700 3.4 20.5 1.0
CD2 A:TYR338 3.4 28.8 1.0
CG A:TYR338 3.5 27.2 1.0
CE2 A:TYR338 3.6 28.2 1.0
CD1 A:TYR338 3.7 29.7 1.0
CZ A:TYR338 3.8 30.7 1.0
CE1 A:TYR338 3.9 30.5 1.0
C9 A:P3F700 4.2 22.4 1.0
CB A:TYR338 4.2 26.0 1.0
C12 A:P3F700 4.2 22.0 1.0
C14 A:P3F700 4.4 18.7 1.0
O A:HOH981 4.5 40.7 1.0
OH A:TYR338 4.6 34.1 1.0
C13 A:P3F700 4.8 20.9 1.0

Fluorine binding site 2 out of 6 in 2fq6

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Fluorine binding site 2 out of 6 in the Cystathionine Beta-Lyase (Cbl) From Escherichia Coli in Complex with N-Hydrazinocarbonylmethyl-2-Trifluoromethyl-Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Cystathionine Beta-Lyase (Cbl) From Escherichia Coli in Complex with N-Hydrazinocarbonylmethyl-2-Trifluoromethyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F700

b:21.0
occ:1.00
 F1 A:P3F700 0.0 21.0 1.0
C18 A:P3F700 1.3 22.1 1.0
F3 A:P3F700 2.1 19.5 1.0
F2 A:P3F700 2.2 19.6 1.0
C16 A:P3F700 2.3 19.9 1.0
C15 A:P3F700 2.6 18.7 1.0
C11 A:P3F700 3.6 20.8 1.0
C14 A:P3F700 3.9 18.7 1.0
C10 A:P3F700 4.2 21.5 1.0
N4 A:P3F700 4.2 19.2 1.0
CD2 A:TYR338 4.5 28.8 1.0
CG A:TYR338 4.7 27.2 1.0
C12 A:P3F700 4.7 22.0 1.0
CB A:TYR338 4.8 26.0 1.0
C13 A:P3F700 4.8 20.9 1.0
O A:HOH1126 5.0 53.9 1.0

Fluorine binding site 3 out of 6 in 2fq6

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Fluorine binding site 3 out of 6 in the Cystathionine Beta-Lyase (Cbl) From Escherichia Coli in Complex with N-Hydrazinocarbonylmethyl-2-Trifluoromethyl-Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Cystathionine Beta-Lyase (Cbl) From Escherichia Coli in Complex with N-Hydrazinocarbonylmethyl-2-Trifluoromethyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F700

b:19.5
occ:1.00
 F3 A:P3F700 0.0 19.5 1.0
C18 A:P3F700 1.3 22.1 1.0
F2 A:P3F700 2.1 19.6 1.0
F1 A:P3F700 2.1 21.0 1.0
N4 A:P3F700 2.3 19.2 1.0
C16 A:P3F700 2.3 19.9 1.0
C10 A:P3F700 2.7 21.5 1.0
C11 A:P3F700 2.9 20.8 1.0
C9 A:P3F700 3.1 22.4 1.0
CB A:TYR338 3.3 26.0 1.0
C15 A:P3F700 3.4 18.7 1.0
CG A:TYR338 3.4 27.2 1.0
O6 A:P3F700 3.7 20.5 1.0
CD1 A:TYR338 3.9 29.7 1.0
CD2 A:TYR338 3.9 28.8 1.0
N3 A:P3F700 4.0 20.8 1.0
OH A:TYR111 4.1 24.9 1.0
C8 A:P3F700 4.1 23.8 1.0
C12 A:P3F700 4.2 22.0 1.0
C14 A:P3F700 4.6 18.7 1.0
O A:HOH1126 4.6 53.9 1.0
CE1 A:TYR338 4.7 30.5 1.0
CE2 A:TYR338 4.7 28.2 1.0
CA A:TYR338 4.8 24.8 1.0
C13 A:P3F700 4.9 20.9 1.0

Fluorine binding site 4 out of 6 in 2fq6

Go back to Fluorine Binding Sites List in 2fq6
Fluorine binding site 4 out of 6 in the Cystathionine Beta-Lyase (Cbl) From Escherichia Coli in Complex with N-Hydrazinocarbonylmethyl-2-Trifluoromethyl-Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Cystathionine Beta-Lyase (Cbl) From Escherichia Coli in Complex with N-Hydrazinocarbonylmethyl-2-Trifluoromethyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F700

b:20.3
occ:1.00
 F2 B:P3F700 0.0 20.3 1.0
C18 B:P3F700 1.3 20.4 1.0
F3 B:P3F700 2.1 20.4 1.0
F1 B:P3F700 2.2 18.7 1.0
C16 B:P3F700 2.3 18.5 1.0
C10 B:P3F700 2.7 20.7 1.0
C11 B:P3F700 2.8 18.7 1.0
O6 B:P3F700 2.9 20.9 1.0
C15 B:P3F700 3.3 18.6 1.0
N4 B:P3F700 3.4 17.9 1.0
O B:HOH992 3.6 70.6 1.0
CD2 B:TYR338 4.0 27.9 1.0
C12 B:P3F700 4.1 18.5 1.0
CG B:TYR338 4.1 28.6 1.0
C9 B:P3F700 4.2 20.1 1.0
CE2 B:TYR338 4.4 30.0 1.0
C14 B:P3F700 4.4 20.4 1.0
CB B:TYR338 4.5 26.5 1.0
CD1 B:TYR338 4.6 31.3 1.0
C13 B:P3F700 4.7 20.5 1.0
CZ B:TYR338 4.8 32.4 1.0
CE1 B:TYR338 5.0 32.1 1.0

Fluorine binding site 5 out of 6 in 2fq6

Go back to Fluorine Binding Sites List in 2fq6
Fluorine binding site 5 out of 6 in the Cystathionine Beta-Lyase (Cbl) From Escherichia Coli in Complex with N-Hydrazinocarbonylmethyl-2-Trifluoromethyl-Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Cystathionine Beta-Lyase (Cbl) From Escherichia Coli in Complex with N-Hydrazinocarbonylmethyl-2-Trifluoromethyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F700

b:18.7
occ:1.00
 F1 B:P3F700 0.0 18.7 1.0
C18 B:P3F700 1.3 20.4 1.0
C16 B:P3F700 2.2 18.5 1.0
F2 B:P3F700 2.2 20.3 1.0
C15 B:P3F700 2.3 18.6 1.0
F3 B:P3F700 2.4 20.4 1.0
C11 B:P3F700 3.5 18.7 1.0
C14 B:P3F700 3.7 20.4 1.0
C10 B:P3F700 4.1 20.7 1.0
N4 B:P3F700 4.6 17.9 1.0
C12 B:P3F700 4.6 18.5 1.0
C13 B:P3F700 4.6 20.5 1.0
O6 B:P3F700 4.7 20.9 1.0
O B:HOH992 4.9 70.6 1.0

Fluorine binding site 6 out of 6 in 2fq6

Go back to Fluorine Binding Sites List in 2fq6
Fluorine binding site 6 out of 6 in the Cystathionine Beta-Lyase (Cbl) From Escherichia Coli in Complex with N-Hydrazinocarbonylmethyl-2-Trifluoromethyl-Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Cystathionine Beta-Lyase (Cbl) From Escherichia Coli in Complex with N-Hydrazinocarbonylmethyl-2-Trifluoromethyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F700

b:20.4
occ:1.00
 F3 B:P3F700 0.0 20.4 1.0
C18 B:P3F700 1.3 20.4 1.0
F2 B:P3F700 2.1 20.3 1.0
C16 B:P3F700 2.3 18.5 1.0
F1 B:P3F700 2.4 18.7 1.0
N4 B:P3F700 2.6 17.9 1.0
C10 B:P3F700 2.8 20.7 1.0
C11 B:P3F700 2.9 18.7 1.0
C15 B:P3F700 3.4 18.6 1.0
C9 B:P3F700 3.5 20.1 1.0
O6 B:P3F700 3.7 20.9 1.0
OH B:TYR111 3.7 21.7 1.0
C12 B:P3F700 4.3 18.5 1.0
N3 B:P3F700 4.3 20.1 1.0
CB B:TYR338 4.5 26.5 1.0
C14 B:P3F700 4.5 20.4 1.0
C8 B:P3F700 4.6 23.8 1.0
CG B:TYR338 4.8 28.6 1.0
C13 B:P3F700 4.9 20.5 1.0
CZ B:TYR111 5.0 20.0 1.0

Reference:

L.J.Ejim, J.E.Blanchard, K.P.Koteva, R.Sumerfield, N.H.Elowe, J.D.Chechetto, E.D.Brown, M.S.Junop, G.D.Wright. Inhibitors of Bacterial Cystathionine Beta-Lyase: Leads For New Antimicrobial Agents and Probes of Enzyme Structure and Function. J.Med.Chem. V. 50 755 2007.
ISSN: ISSN 0022-2623
PubMed: 17300162
DOI: 10.1021/JM061132R
Page generated: Wed Jul 31 14:16:09 2024

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