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Fluorine in PDB 4e3n: Crystal Structure of Ampc Beta-Lactamase in Complex with A 2- Trifluoromethyl-4-Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor

Enzymatic activity of Crystal Structure of Ampc Beta-Lactamase in Complex with A 2- Trifluoromethyl-4-Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor

All present enzymatic activity of Crystal Structure of Ampc Beta-Lactamase in Complex with A 2- Trifluoromethyl-4-Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor:
3.5.2.6;

Protein crystallography data

The structure of Crystal Structure of Ampc Beta-Lactamase in Complex with A 2- Trifluoromethyl-4-Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor, PDB code: 4e3n was solved by O.Eidam, B.K.Shoichet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.57 / 1.49
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 118.160, 76.730, 97.900, 90.00, 116.58, 90.00
R / Rfree (%) 15.4 / 18.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Ampc Beta-Lactamase in Complex with A 2- Trifluoromethyl-4-Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor (pdb code 4e3n). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Ampc Beta-Lactamase in Complex with A 2- Trifluoromethyl-4-Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor, PDB code: 4e3n:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4e3n

Go back to Fluorine Binding Sites List in 4e3n
Fluorine binding site 1 out of 6 in the Crystal Structure of Ampc Beta-Lactamase in Complex with A 2- Trifluoromethyl-4-Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Ampc Beta-Lactamase in Complex with A 2- Trifluoromethyl-4-Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:19.2
occ:1.00
 F23 A:0NE401 0.0 19.2 1.0
C22 A:0NE401 1.4 20.1 1.0
F25 A:0NE401 2.1 21.2 1.0
F24 A:0NE401 2.2 21.6 1.0
C21 A:0NE401 2.3 17.9 1.0
C20 A:0NE401 2.6 16.9 1.0
C A:THR319 3.2 13.4 1.0
O A:THR319 3.3 14.1 1.0
CA A:THR319 3.4 11.9 1.0
N A:GLY320 3.6 13.7 1.0
C11 A:0NE401 3.6 17.7 1.0
ND2 A:ASN343 3.7 18.1 1.0
O A:ALA318 3.7 14.1 1.0
N A:THR319 3.7 12.2 1.0
C A:ALA318 3.7 12.5 1.0
CB A:ALA318 3.8 15.2 1.0
O A:HOH772 3.8 33.0 1.0
C14 A:0NE401 4.0 17.6 1.0
CA A:GLY320 4.1 14.4 1.0
O A:HOH793 4.1 44.8 1.0
O09 A:0NE401 4.4 19.0 1.0
CA A:ALA318 4.4 12.8 1.0
S08 A:0NE401 4.5 18.3 1.0
CG A:ASN343 4.6 18.3 1.0
O A:HOH565 4.7 27.8 1.0
N16 A:0NE401 4.7 17.2 1.0
C12 A:0NE401 4.7 17.7 1.0
N07 A:0NE401 4.8 15.8 1.0
C15 A:0NE401 4.8 16.4 1.0
CB A:THR319 4.9 13.7 1.0
C13 A:0NE401 4.9 17.8 1.0

Fluorine binding site 2 out of 6 in 4e3n

Go back to Fluorine Binding Sites List in 4e3n
Fluorine binding site 2 out of 6 in the Crystal Structure of Ampc Beta-Lactamase in Complex with A 2- Trifluoromethyl-4-Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Ampc Beta-Lactamase in Complex with A 2- Trifluoromethyl-4-Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:21.6
occ:1.00
 F24 A:0NE401 0.0 21.6 1.0
C22 A:0NE401 1.3 20.1 1.0
F25 A:0NE401 2.1 21.2 1.0
F23 A:0NE401 2.2 19.2 1.0
C21 A:0NE401 2.3 17.9 1.0
O09 A:0NE401 2.9 19.0 1.0
O A:HOH794 3.2 45.9 1.0
C20 A:0NE401 3.2 16.9 1.0
C11 A:0NE401 3.2 17.7 1.0
O A:HOH772 3.6 33.0 1.0
S08 A:0NE401 3.6 18.3 1.0
O A:HOH793 4.1 44.8 1.0
N07 A:0NE401 4.3 15.8 1.0
C14 A:0NE401 4.5 17.6 1.0
C12 A:0NE401 4.5 17.7 1.0
ND2 A:ASN343 4.8 18.1 1.0
O10 A:0NE401 4.8 19.2 1.0
C13 A:0NE401 5.0 17.8 1.0

Fluorine binding site 3 out of 6 in 4e3n

Go back to Fluorine Binding Sites List in 4e3n
Fluorine binding site 3 out of 6 in the Crystal Structure of Ampc Beta-Lactamase in Complex with A 2- Trifluoromethyl-4-Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Ampc Beta-Lactamase in Complex with A 2- Trifluoromethyl-4-Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:21.2
occ:1.00
 F25 A:0NE401 0.0 21.2 1.0
C22 A:0NE401 1.3 20.1 1.0
F23 A:0NE401 2.1 19.2 1.0
F24 A:0NE401 2.1 21.6 1.0
C21 A:0NE401 2.4 17.9 1.0
N07 A:0NE401 2.8 15.8 1.0
O09 A:0NE401 2.9 19.0 1.0
C11 A:0NE401 2.9 17.7 1.0
S08 A:0NE401 3.0 18.3 1.0
O A:HOH772 3.5 33.0 1.0
C20 A:0NE401 3.5 16.9 1.0
O A:ALA318 3.5 14.1 1.0
CB A:ALA318 3.6 15.2 1.0
O A:HOH774 3.8 57.1 1.0
C A:ALA318 3.9 12.5 1.0
C06 A:0NE401 4.1 15.0 1.0
O04 A:0NE401 4.1 14.0 1.0
C12 A:0NE401 4.3 17.7 1.0
CA A:ALA318 4.3 12.8 1.0
O10 A:0NE401 4.4 19.2 1.0
N A:THR319 4.6 12.2 1.0
B03 A:0NE401 4.6 13.2 1.0
O A:HOH794 4.6 45.9 1.0
ND2 A:ASN343 4.7 18.1 1.0
C14 A:0NE401 4.7 17.6 1.0
CA A:THR319 4.7 11.9 1.0
N A:ALA318 4.8 12.5 1.0
O05 A:0NE401 4.8 14.1 1.0
C A:THR319 5.0 13.4 1.0
C13 A:0NE401 5.0 17.8 1.0

Fluorine binding site 4 out of 6 in 4e3n

Go back to Fluorine Binding Sites List in 4e3n
Fluorine binding site 4 out of 6 in the Crystal Structure of Ampc Beta-Lactamase in Complex with A 2- Trifluoromethyl-4-Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Ampc Beta-Lactamase in Complex with A 2- Trifluoromethyl-4-Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:27.9
occ:1.00
 F23 B:0NE401 0.0 27.9 1.0
C22 B:0NE401 1.4 26.7 1.0
F25 B:0NE401 2.2 27.6 1.0
F24 B:0NE401 2.2 28.5 1.0
C21 B:0NE401 2.3 24.2 1.0
C20 B:0NE401 2.6 24.1 1.0
C B:THR319 3.2 21.4 1.0
O B:THR319 3.3 22.6 1.0
CA B:THR319 3.5 20.8 1.0
C11 B:0NE401 3.6 23.7 1.0
N B:GLY320 3.6 22.9 1.0
ND2 B:ASN343 3.7 24.5 1.0
C B:ALA318 3.8 17.5 1.0
CB B:ALA318 3.8 19.7 1.0
O B:ALA318 3.8 18.7 1.0
N B:THR319 3.8 18.6 1.0
O B:HOH740 3.9 42.8 1.0
C14 B:0NE401 4.0 23.8 1.0
CA B:GLY320 4.2 23.7 1.0
O09 B:0NE401 4.4 26.1 1.0
CA B:ALA318 4.4 17.3 1.0
S08 B:0NE401 4.5 25.6 1.0
CG B:ASN343 4.7 24.2 1.0
N16 B:0NE401 4.7 24.7 1.0
C12 B:0NE401 4.7 24.1 1.0
O B:HOH611 4.8 30.3 1.0
C15 B:0NE401 4.8 23.2 1.0
N07 B:0NE401 4.8 23.2 1.0
C13 B:0NE401 4.9 24.2 1.0
CB B:THR319 5.0 20.4 1.0

Fluorine binding site 5 out of 6 in 4e3n

Go back to Fluorine Binding Sites List in 4e3n
Fluorine binding site 5 out of 6 in the Crystal Structure of Ampc Beta-Lactamase in Complex with A 2- Trifluoromethyl-4-Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Ampc Beta-Lactamase in Complex with A 2- Trifluoromethyl-4-Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:28.5
occ:1.00
 F24 B:0NE401 0.0 28.5 1.0
C22 B:0NE401 1.3 26.7 1.0
F25 B:0NE401 2.1 27.6 1.0
F23 B:0NE401 2.2 27.9 1.0
C21 B:0NE401 2.3 24.2 1.0
O09 B:0NE401 2.8 26.1 1.0
C11 B:0NE401 3.2 23.7 1.0
C20 B:0NE401 3.2 24.1 1.0
S08 B:0NE401 3.6 25.6 1.0
O B:HOH740 3.7 42.8 1.0
N07 B:0NE401 4.3 23.2 1.0
C12 B:0NE401 4.4 24.1 1.0
C14 B:0NE401 4.5 23.8 1.0
O10 B:0NE401 4.8 25.1 1.0
ND2 B:ASN343 4.9 24.5 1.0
C13 B:0NE401 5.0 24.2 1.0

Fluorine binding site 6 out of 6 in 4e3n

Go back to Fluorine Binding Sites List in 4e3n
Fluorine binding site 6 out of 6 in the Crystal Structure of Ampc Beta-Lactamase in Complex with A 2- Trifluoromethyl-4-Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Ampc Beta-Lactamase in Complex with A 2- Trifluoromethyl-4-Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:27.6
occ:1.00
 F25 B:0NE401 0.0 27.6 1.0
C22 B:0NE401 1.3 26.7 1.0
F24 B:0NE401 2.1 28.5 1.0
F23 B:0NE401 2.2 27.9 1.0
C21 B:0NE401 2.3 24.2 1.0
O09 B:0NE401 2.8 26.1 1.0
N07 B:0NE401 2.9 23.2 1.0
C11 B:0NE401 2.9 23.7 1.0
S08 B:0NE401 2.9 25.6 1.0
C20 B:0NE401 3.5 24.1 1.0
CB B:ALA318 3.5 19.7 1.0
O B:ALA318 3.6 18.7 1.0
O B:HOH740 3.6 42.8 1.0
C B:ALA318 3.9 17.5 1.0
O B:HOH743 4.0 35.1 1.0
C06 B:0NE401 4.1 20.6 1.0
O04 B:0NE401 4.1 18.8 1.0
C12 B:0NE401 4.2 24.1 1.0
CA B:ALA318 4.3 17.3 1.0
O10 B:0NE401 4.4 25.1 1.0
B03 B:0NE401 4.5 17.9 1.0
N B:THR319 4.6 18.6 1.0
C14 B:0NE401 4.7 23.8 1.0
CA B:THR319 4.8 20.8 1.0
ND2 B:ASN343 4.8 24.5 1.0
N B:ALA318 4.8 17.3 1.0
O05 B:0NE401 4.9 19.9 1.0
C13 B:0NE401 5.0 24.2 1.0

Reference:

O.Eidam, C.Romagnoli, G.Dalmasso, S.Barelier, E.Caselli, R.Bonnet, B.K.Shoichet, F.Prati. Fragment-Guided Design of Subnanomolar Beta-Lactamase Inhibitors Active in Vivo. Proc.Natl.Acad.Sci.Usa V. 109 17448 2012.
ISSN: ISSN 0027-8424
PubMed: 23043117
DOI: 10.1073/PNAS.1208337109
Page generated: Thu Aug 1 01:16:34 2024

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