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Chlorine in PDB 4e3m: Crystal Structure of Ampc Beta-Lactamase in Complex with A 2-Chloro-4- Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor

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

All present enzymatic activity of Crystal Structure of Ampc Beta-Lactamase in Complex with A 2-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 2-Chloro-4- Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor, PDB code: 4e3m 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) 29.52 / 1.44
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 118.120, 76.920, 97.600, 90.00, 116.37, 90.00
R / Rfree (%) 16.1 / 19.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Ampc Beta-Lactamase in Complex with A 2-Chloro-4- Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor (pdb code 4e3m). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Ampc Beta-Lactamase in Complex with A 2-Chloro-4- Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor, PDB code: 4e3m:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 4e3m

Go back to Chlorine Binding Sites List in 4e3m
Chlorine binding site 1 out of 3 in the Crystal Structure of Ampc Beta-Lactamase in Complex with A 2-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 2-Chloro-4- Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:18.2
occ:1.00
 CL2 A:0ND401 0.0 18.2 1.0
C21 A:0ND401 1.7 16.2 1.0
C20 A:0ND401 2.7 15.7 1.0
C11 A:0ND401 2.7 14.6 1.0
O10 A:0ND401 3.2 16.9 1.0
S08 A:0ND401 3.2 15.9 1.0
N07 A:0ND401 3.4 13.8 1.0
O A:ALA318 3.6 12.2 1.0
O A:HOH784 3.6 29.2 1.0
CB A:ALA318 3.8 13.8 1.0
C A:ALA318 4.0 10.8 1.0
C14 A:0ND401 4.0 15.8 1.0
C12 A:0ND401 4.0 15.4 1.0
CA A:THR319 4.2 11.0 1.0
C A:THR319 4.3 12.9 1.0
N A:THR319 4.4 12.1 1.0
ND2 A:ASN343 4.5 17.7 1.0
C13 A:0ND401 4.5 15.3 1.0
CA A:ALA318 4.5 12.0 1.0
C06 A:0ND401 4.5 13.2 1.0
O A:THR319 4.6 13.3 1.0
O09 A:0ND401 4.6 17.2 1.0
O04 A:0ND401 4.7 13.2 1.0
N A:GLY320 4.8 12.7 1.0

Chlorine binding site 2 out of 3 in 4e3m

Go back to Chlorine Binding Sites List in 4e3m
Chlorine binding site 2 out of 3 in the Crystal Structure of Ampc Beta-Lactamase in Complex with A 2-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 2-Chloro-4- Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:29.2
occ:1.00
 CL2 A:0ND402 0.0 29.2 1.0
C21 A:0ND402 1.7 26.5 1.0
C20 A:0ND402 2.7 28.1 1.0
C11 A:0ND402 2.7 24.8 1.0
S08 A:0ND402 3.2 24.5 1.0
OG B:SER257 3.2 18.8 1.0
N07 A:0ND402 3.3 22.5 1.0
O10 A:0ND402 3.3 26.5 1.0
CA B:PRO306 3.4 15.3 1.0
O B:PRO304 3.5 18.1 1.0
N B:PRO306 3.5 15.6 1.0
CB B:SER257 3.7 14.1 1.0
CG B:PRO306 3.7 17.6 1.0
C B:THR305 3.7 14.6 1.0
O B:THR305 3.9 15.2 1.0
CD B:PRO306 3.9 17.7 1.0
CB B:PRO306 3.9 15.2 1.0
C14 A:0ND402 4.0 28.8 1.0
C12 A:0ND402 4.0 25.1 1.0
C B:PRO304 4.0 16.2 1.0
CB B:PRO304 4.1 16.9 1.0
C06 A:0ND402 4.2 22.9 1.0
O05 A:0ND402 4.4 20.1 1.0
C13 A:0ND402 4.5 26.3 1.0
N B:THR305 4.6 13.7 1.0
B03 A:0ND402 4.6 23.0 1.0
O A:HOH576 4.6 28.3 1.0
CA B:THR305 4.6 14.8 1.0
O09 A:0ND402 4.6 27.9 1.0
CA B:PRO304 4.7 15.6 1.0
C B:PRO306 4.8 14.6 1.0
O B:HOH554 4.8 29.5 1.0
CA B:SER257 4.9 12.5 1.0

Chlorine binding site 3 out of 3 in 4e3m

Go back to Chlorine Binding Sites List in 4e3m
Chlorine binding site 3 out of 3 in the Crystal Structure of Ampc Beta-Lactamase in Complex with A 2-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 2-Chloro-4- Tetrazolyl Benzene Sulfonamide Boronic Acid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:25.1
occ:1.00
 CL2 B:0ND401 0.0 25.1 1.0
C21 B:0ND401 1.7 23.0 1.0
C20 B:0ND401 2.7 23.1 1.0
C11 B:0ND401 2.7 21.3 1.0
O10 B:0ND401 3.2 24.5 1.0
S08 B:0ND401 3.3 21.9 1.0
N07 B:0ND401 3.5 19.6 1.0
O B:ALA318 3.6 18.7 1.0
O B:HOH755 3.7 37.7 1.0
CB B:ALA318 3.8 18.9 1.0
C B:ALA318 3.9 17.8 1.0
C14 B:0ND401 4.0 22.6 1.0
C12 B:0ND401 4.0 22.0 1.0
CA B:THR319 4.2 19.6 1.0
C B:THR319 4.4 20.6 1.0
N B:THR319 4.4 18.5 1.0
C13 B:0ND401 4.5 21.5 1.0
CA B:ALA318 4.5 17.2 1.0
C06 B:0ND401 4.6 18.4 1.0
ND2 B:ASN343 4.6 24.6 1.0
O B:THR319 4.6 22.8 1.0
O04 B:0ND401 4.6 18.2 1.0
O09 B:0ND401 4.7 21.3 1.0
O B:HOH760 4.7 34.1 1.0
N B:GLY320 4.8 22.2 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: Fri Jul 11 14:36:57 2025

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