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Chlorine in PDB 4e3l: Crystal Structure of Ampc Beta-Lactamase in Complex with A 3-Chloro-4- Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor

Enzymatic activity of Crystal Structure of Ampc Beta-Lactamase in Complex with A 3-Chloro-4- Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor

All present enzymatic activity of Crystal Structure of Ampc Beta-Lactamase in Complex with A 3-Chloro-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 3-Chloro-4- Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor, PDB code: 4e3l 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 / 1.43
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 117.650, 77.220, 97.690, 90.00, 116.42, 90.00
R / Rfree (%) 15.8 / 18.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Ampc Beta-Lactamase in Complex with A 3-Chloro-4- Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor (pdb code 4e3l). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Ampc Beta-Lactamase in Complex with A 3-Chloro-4- Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor, PDB code: 4e3l:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4e3l

Go back to Chlorine Binding Sites List in 4e3l
Chlorine binding site 1 out of 4 in the Crystal Structure of Ampc Beta-Lactamase in Complex with A 3-Chloro-4- Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Ampc Beta-Lactamase in Complex with A 3-Chloro-4- Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:27.5
occ:1.00
 CL2 A:0NB401 0.0 27.5 1.0
C20 A:0NB401 1.7 23.9 1.0
C22 A:0NB401 2.6 23.8 1.0
C14 A:0NB401 2.8 21.9 1.0
N19 A:0NB401 3.0 19.2 1.0
C15 A:0NB401 3.1 20.3 1.0
N A:GLY320 3.3 13.9 1.0
CA A:GLY320 3.6 14.3 1.0
O A:HOH809 3.8 42.2 1.0
O A:HOH808 3.8 38.5 1.0
C A:THR319 3.8 14.0 1.0
C11 A:0NB401 3.9 21.5 1.0
C13 A:0NB401 4.0 22.6 1.0
N18 A:0NB401 4.2 19.5 1.0
CA A:THR319 4.3 13.5 1.0
N16 A:0NB401 4.3 20.0 1.0
O A:THR319 4.5 14.9 1.0
C12 A:0NB401 4.5 22.7 1.0
N17 A:0NB401 4.9 19.8 1.0

Chlorine binding site 2 out of 4 in 4e3l

Go back to Chlorine Binding Sites List in 4e3l
Chlorine binding site 2 out of 4 in the Crystal Structure of Ampc Beta-Lactamase in Complex with A 3-Chloro-4- Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Ampc Beta-Lactamase in Complex with A 3-Chloro-4- Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:21.6
occ:0.20
 CL2 B:0NB401 0.0 21.6 0.2
C13 B:0NB401 1.7 23.1 0.5
C20 B:0NB401 1.7 22.7 0.2
O B:HOH641 2.0 30.7 0.8
C14 B:0NB401 2.5 24.2 0.5
C14 B:0NB401 2.6 24.2 0.2
C15 B:0NB401 2.7 26.2 0.7
C22 B:0NB401 2.7 22.3 0.2
N16 B:0NB401 2.8 28.4 0.7
C12 B:0NB401 2.8 22.4 0.5
OG B:SER257 3.2 17.0 1.0
N19 B:0NB401 3.7 28.1 0.7
CB B:PRO306 3.7 17.1 1.0
N17 B:0NB401 3.7 30.0 0.7
O B:GLN253 3.8 18.0 1.0
C20 B:0NB401 3.8 23.4 0.5
CB B:GLN253 3.8 18.5 0.5
CA B:PRO306 3.9 16.2 1.0
C13 B:0NB401 3.9 23.7 0.2
CB B:GLN253 3.9 19.6 0.5
C B:GLN253 4.0 16.6 1.0
C11 B:0NB401 4.0 21.9 0.5
C11 B:0NB401 4.0 22.2 0.2
NE2 A:GLN250 4.0 33.8 1.0
CD2 B:LEU254 4.1 18.4 1.0
N18 B:0NB401 4.2 29.9 0.7
N B:ALA307 4.2 15.9 1.0
OE1 B:GLN253 4.2 25.1 0.5
N B:LEU254 4.3 14.1 1.0
C22 B:0NB401 4.4 22.4 0.5
C12 B:0NB401 4.4 22.9 0.2
CA B:GLN253 4.5 16.3 0.5
CG B:PRO306 4.5 18.6 1.0
CA B:LEU254 4.5 14.1 1.0
CA B:GLN253 4.5 16.7 0.5
CB B:SER257 4.6 13.9 1.0
C B:PRO306 4.6 15.3 1.0
CG B:GLN253 4.7 20.2 0.5
CD B:GLN253 4.9 22.9 0.5
CG B:LEU254 4.9 15.7 1.0

Chlorine binding site 3 out of 4 in 4e3l

Go back to Chlorine Binding Sites List in 4e3l
Chlorine binding site 3 out of 4 in the Crystal Structure of Ampc Beta-Lactamase in Complex with A 3-Chloro-4- Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Ampc Beta-Lactamase in Complex with A 3-Chloro-4- Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:23.5
occ:0.50
 CL2 B:0NB401 0.0 23.5 0.5
C13 B:0NB401 1.6 23.7 0.2
C20 B:0NB401 1.7 23.4 0.5
C14 B:0NB401 2.6 24.2 0.2
C22 B:0NB401 2.6 22.4 0.5
C14 B:0NB401 2.6 24.2 0.5
C12 B:0NB401 2.6 22.9 0.2
C15 B:0NB401 2.9 26.2 0.7
N19 B:0NB401 3.1 28.1 0.7
OG A:SER257 3.5 17.9 1.0
NE2 B:GLN250 3.7 28.1 1.0
O A:GLN253 3.8 17.0 1.0
C20 B:0NB401 3.8 22.7 0.2
C11 B:0NB401 3.9 22.2 0.2
CB A:GLN253 3.9 18.9 1.0
C A:GLN253 3.9 15.8 1.0
CD2 A:LEU254 3.9 18.6 1.0
C11 B:0NB401 3.9 21.9 0.5
C13 B:0NB401 4.0 23.1 0.5
N16 B:0NB401 4.0 28.4 0.7
CB A:PRO306 4.0 20.7 1.0
N18 B:0NB401 4.1 29.9 0.7
N A:LEU254 4.3 14.2 1.0
CA A:PRO306 4.3 19.3 1.0
C22 B:0NB401 4.4 22.3 0.2
C12 B:0NB401 4.4 22.4 0.5
CA A:LEU254 4.5 13.5 1.0
CA A:GLN253 4.5 16.7 1.0
N17 B:0NB401 4.6 30.0 0.7
N A:ALA307 4.7 20.8 1.0
CG A:LEU254 4.8 15.5 1.0
CG A:PRO306 4.8 22.0 1.0
CB A:SER257 4.9 15.5 1.0
CD B:GLN250 4.9 27.6 1.0

Chlorine binding site 4 out of 4 in 4e3l

Go back to Chlorine Binding Sites List in 4e3l
Chlorine binding site 4 out of 4 in the Crystal Structure of Ampc Beta-Lactamase in Complex with A 3-Chloro-4- Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Ampc Beta-Lactamase in Complex with A 3-Chloro-4- Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:34.0
occ:0.90
 CL2 B:0NB402 0.0 34.0 0.9
C20 B:0NB402 1.7 29.7 0.9
C22 B:0NB402 2.7 29.4 0.9
C14 B:0NB402 2.7 27.5 0.9
N19 B:0NB402 3.0 25.8 0.9
C15 B:0NB402 3.1 25.9 0.9
O B:HOH774 3.1 43.6 1.0
N B:GLY320 3.3 20.4 1.0
O B:HOH776 3.5 43.4 1.0
CA B:GLY320 3.6 21.8 1.0
O B:HOH769 3.7 45.0 1.0
C B:THR319 3.9 19.4 1.0
C11 B:0NB402 4.0 27.6 0.9
C13 B:0NB402 4.0 27.6 0.9
N18 B:0NB402 4.1 26.3 0.9
N16 B:0NB402 4.2 26.0 0.9
CA B:THR319 4.4 18.7 1.0
O B:THR319 4.5 21.4 1.0
C12 B:0NB402 4.5 28.3 0.9
N17 B:0NB402 4.7 25.5 0.9

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: Sun Jul 21 12:29:31 2024

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