Chlorine in PDB 4kz3: Crystal Structure of Ampc Beta-Lactamase in Complex with Fragment 44 (5-Chloro-3-Sulfamoylthiophene-2-Carboxylic Acid)

All present enzymatic activity of Crystal Structure of Ampc Beta-Lactamase in Complex with Fragment 44 (5-Chloro-3-Sulfamoylthiophene-2-Carboxylic Acid):
3.5.2.6;

The structure of Crystal Structure of Ampc Beta-Lactamase in Complex with Fragment 44 (5-Chloro-3-Sulfamoylthiophene-2-Carboxylic Acid), PDB code: 4kz3 was solved by O.Eidam, S.Barelier, I.Fish, B.K.Shoichet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.60 / 1.67
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	117.990, 77.360, 97.730, 90.00, 116.19, 90.00
R / Rfree (%)	15.3 / 18.4

The binding sites of Chlorine atom in the Crystal Structure of Ampc Beta-Lactamase in Complex with Fragment 44 (5-Chloro-3-Sulfamoylthiophene-2-Carboxylic Acid) (pdb code 4kz3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Ampc Beta-Lactamase in Complex with Fragment 44 (5-Chloro-3-Sulfamoylthiophene-2-Carboxylic Acid), PDB code: 4kz3:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Ampc Beta-Lactamase in Complex with Fragment 44 (5-Chloro-3-Sulfamoylthiophene-2-Carboxylic Acid)


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 Fragment 44 (5-Chloro-3-Sulfamoylthiophene-2-Carboxylic Acid) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:18.9 occ:1.00 CL6 A:1U1401 0.0 18.9 1.0 C05 A:1U1401 1.7 16.1 1.0 C01 A:1U1401 2.8 15.0 1.0 S04 A:1U1401 2.9 17.5 1.0 CG A:TYR221 3.6 10.3 1.0 CD2 A:TYR221 3.7 11.7 1.0 CB A:TYR221 3.7 7.8 1.0 ND2 A:ASN152 3.7 22.1 1.0 O A:HOH806 3.9 22.6 1.0 C02 A:1U1401 4.0 17.5 1.0 O A:ALA318 4.0 12.8 1.0 C03 A:1U1401 4.1 16.4 1.0 CD1 A:TYR221 4.2 9.9 1.0 CE2 A:TYR221 4.3 11.0 1.0 O A:HOH797 4.4 34.3 1.0 CG A:ASN152 4.5 12.9 1.0 OD1 A:ASN152 4.6 17.1 1.0 CE1 A:TYR221 4.8 9.7 1.0 OG A:SER64 4.8 19.8 1.0 CZ A:TYR221 4.8 10.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Ampc Beta-Lactamase in Complex with Fragment 44 (5-Chloro-3-Sulfamoylthiophene-2-Carboxylic Acid)


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 Fragment 44 (5-Chloro-3-Sulfamoylthiophene-2-Carboxylic Acid) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:23.1 occ:1.00 CL6 B:1U1401 0.0 23.1 1.0 C05 B:1U1401 1.7 15.9 1.0 C01 B:1U1401 2.7 23.5 1.0 S04 B:1U1401 3.0 20.4 1.0 ND2 B:ASN152 3.5 32.7 1.0 CG B:TYR221 3.7 15.7 1.0 CD2 B:TYR221 3.8 14.8 1.0 O B:HOH555 3.8 23.4 1.0 CB B:TYR221 3.8 12.3 1.0 O B:ALA318 4.0 18.8 1.0 C02 B:1U1401 4.0 20.4 1.0 NE2 B:GLN120 4.2 44.0 1.0 C03 B:1U1401 4.2 19.2 1.0 CD1 B:TYR221 4.3 14.0 1.0 CE2 B:TYR221 4.4 14.5 1.0 OE1 B:GLN120 4.4 40.9 1.0 CG B:ASN152 4.5 23.0 1.0 OD1 B:ASN152 4.6 23.4 1.0 OG B:SER64 4.7 24.5 1.0 CD B:GLN120 4.7 40.1 1.0 CE1 B:TYR221 4.9 16.1 1.0 CZ B:TYR221 4.9 17.9 1.0

S.Barelier, O.Eidam, I.Fish, J.Hollander, F.Figaroa, R.Nachane, J.J.Irwin, B.K.Shoichet, G.Siegal. Increasing Chemical Space Coverage By Combining Empirical and Computational Fragment Screens. Acs Chem.Biol. V. 9 1528 2014.
ISSN: ISSN 1554-8929
PubMed: 24807704
DOI: 10.1021/CB5001636