Chlorine in PDB 4hl1: Crystal Structure of New Delhi Metallo-Beta-Lactamase-1, Complexed with Cd and Ampicillin

All present enzymatic activity of Crystal Structure of New Delhi Metallo-Beta-Lactamase-1, Complexed with Cd and Ampicillin:
3.5.2.6;

The structure of Crystal Structure of New Delhi Metallo-Beta-Lactamase-1, Complexed with Cd and Ampicillin, PDB code: 4hl1 was solved by Y.Kim, C.Tesar, R.Jedrzejczak, J.Babnigg, J.Mire, J.Sacchettini, A.Joachimiak, Midwest Center For Structural Genomics (Mcsg), Structures Of Mtb Proteins Conferring Susceptibility To Known Mtbinhibitors (Mtbi), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.94 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	38.997, 78.700, 134.377, 90.00, 90.00, 90.00
R / Rfree (%)	13.7 / 14.9

The structure of Crystal Structure of New Delhi Metallo-Beta-Lactamase-1, Complexed with Cd and Ampicillin also contains other interesting chemical elements:

Cadmium

(Cd)

8 atoms

The binding sites of Chlorine atom in the Crystal Structure of New Delhi Metallo-Beta-Lactamase-1, Complexed with Cd and Ampicillin (pdb code 4hl1). 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 New Delhi Metallo-Beta-Lactamase-1, Complexed with Cd and Ampicillin, PDB code: 4hl1:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of New Delhi Metallo-Beta-Lactamase-1, Complexed with Cd and Ampicillin


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 New Delhi Metallo-Beta-Lactamase-1, Complexed with Cd and Ampicillin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:19.1 occ:1.00 CD A:CD302 2.6 11.2 0.6 O A:HOH425 3.1 23.6 1.0 N3 A:ZZ7301 3.3 18.4 1.0 CD A:CD302 3.3 21.1 0.4 O A:HOH484 3.3 16.7 1.0 CE1 A:HIS189 3.5 10.7 1.0 C3 A:ZZ7301 3.5 26.1 1.0 ND1 A:HIS122 3.5 16.9 1.0 C12 A:ZZ7301 3.5 16.7 1.0 NE2 A:HIS189 3.5 11.0 1.0 N1 A:ZZ7301 3.6 24.6 1.0 N2 A:ZZ7301 3.6 27.2 1.0 ND2 A:ASN220 3.7 24.1 1.0 C4 A:ZZ7301 3.8 26.9 1.0 CB A:ASN220 3.8 15.1 1.0 O3 A:ZZ7301 3.8 26.3 1.0 C14 A:ZZ7301 3.9 23.4 1.0 CE1 A:HIS122 4.0 15.0 1.0 C2 A:ZZ7301 4.1 15.8 1.0 CG A:ASN220 4.1 20.6 1.0 C13 A:ZZ7301 4.4 21.2 1.0 O1 A:ZZ7301 4.5 16.1 1.0 CD A:CD303 4.5 10.9 0.9 CG A:HIS122 4.5 12.6 1.0 O2 A:ZZ7301 4.6 15.1 1.0 O A:ASN220 4.8 13.6 1.0 ND1 A:HIS189 4.8 11.3 1.0 C6 A:ZZ7301 4.8 19.0 1.0 O A:HOH401 4.9 13.5 1.0 CD2 A:HIS189 4.9 10.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of New Delhi Metallo-Beta-Lactamase-1, Complexed with Cd and Ampicillin


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 New Delhi Metallo-Beta-Lactamase-1, Complexed with Cd and Ampicillin within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl305 b:19.0 occ:1.00 CD B:CD302 2.7 10.7 0.7 O B:HOH418 3.2 20.8 1.0 N3 B:ZZ7301 3.3 22.8 1.0 O B:HOH624 3.4 17.8 1.0 N2 B:ZZ7301 3.4 29.9 1.0 C3 B:ZZ7301 3.4 29.7 1.0 CD B:CD302 3.5 26.1 0.3 C12 B:ZZ7301 3.5 20.8 1.0 CE1 B:HIS189 3.5 13.1 1.0 ND1 B:HIS122 3.5 15.2 1.0 NE2 B:HIS189 3.5 12.2 1.0 N1 B:ZZ7301 3.6 28.8 1.0 C4 B:ZZ7301 3.6 29.7 1.0 O3 B:ZZ7301 3.7 30.4 1.0 CB B:ASN220 3.8 13.6 1.0 ND2 B:ASN220 3.8 24.0 1.0 CE1 B:HIS122 3.9 14.4 1.0 C14 B:ZZ7301 4.0 27.6 1.0 C2 B:ZZ7301 4.1 18.3 1.0 CG B:ASN220 4.1 19.8 1.0 O1 B:ZZ7301 4.5 17.3 1.0 C13 B:ZZ7301 4.5 25.4 1.0 CD B:CD303 4.5 10.9 0.9 CG B:HIS122 4.6 10.6 1.0 O2 B:ZZ7301 4.6 17.1 1.0 O B:ASN220 4.7 13.9 1.0 C6 B:ZZ7301 4.8 23.0 1.0 ND1 B:HIS189 4.8 11.6 1.0 O B:HOH409 4.9 13.5 1.0 CD2 B:HIS189 4.9 10.1 1.0

Y.Kim, C.Tesar, R.Jedrzejczak, J.Babnigg, J.Mire, J.Sacchettini, A.Joachimiak. Crystal Structure of New Delhi Metallo-Beta-Lactamase-1, Complexed with Cd and Ampicillin To Be Published.