Chlorine in PDB 2je5: Structural and Mechanistic Basis of Penicillin Binding Protein Inhibition By Lactivicins

The structure of Structural and Mechanistic Basis of Penicillin Binding Protein Inhibition By Lactivicins, PDB code: 2je5 was solved by P.Macheboeuf, D.S.Fisher, T.J.Brown, A.Zervosen, A.Luxen, B.Joris, A.Dessen, C.J.Schofield, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	84.52 / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	98.540, 99.830, 152.160, 90.00, 90.00, 90.00
R / Rfree (%)	26 / 29.8

The binding sites of Chlorine atom in the Structural and Mechanistic Basis of Penicillin Binding Protein Inhibition By Lactivicins (pdb code 2je5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structural and Mechanistic Basis of Penicillin Binding Protein Inhibition By Lactivicins, PDB code: 2je5:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structural and Mechanistic Basis of Penicillin Binding Protein Inhibition By Lactivicins


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structural and Mechanistic Basis of Penicillin Binding Protein Inhibition By Lactivicins within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1791 b:26.1 occ:1.00 OG A:SER634 2.8 12.6 1.0 OG B:SER634 3.0 17.2 1.0 CB A:SER634 3.5 10.2 1.0 CB A:THR631 3.6 18.8 1.0 CB B:SER634 3.6 18.3 1.0 CG2 A:THR631 3.9 20.7 1.0 CB B:THR631 3.9 18.0 1.0 CG2 B:THR631 3.9 19.2 1.0 CA A:THR631 4.0 18.0 1.0 CA B:THR631 4.1 18.0 1.0 CD A:ARG627 4.1 38.7 1.0 CG B:ARG627 4.2 28.8 1.0 CD B:ARG627 4.2 24.8 1.0 O B:THR631 4.3 18.9 1.0 O A:THR631 4.4 16.6 1.0 NE B:ARG627 4.5 26.4 1.0 NE A:ARG627 4.5 43.3 1.0 CB A:ARG627 4.6 26.5 1.0 C B:THR631 4.6 19.2 1.0 C A:THR631 4.7 18.8 1.0 CB B:ARG627 4.7 26.5 1.0 OG1 A:THR631 4.7 21.6 1.0 CG A:ARG627 4.8 30.1 1.0 CA A:SER634 4.8 13.2 1.0 OH A:TYR690 4.8 30.1 1.0 OH B:TYR690 4.8 28.4 1.0 CA B:SER634 4.9 18.5 1.0

Chlorine binding site 2 out of 4 in the Structural and Mechanistic Basis of Penicillin Binding Protein Inhibition By Lactivicins


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structural and Mechanistic Basis of Penicillin Binding Protein Inhibition By Lactivicins within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1792 b:48.1 occ:1.00 NH1 A:ARG627 3.5 38.3 1.0 CE A:LYS633 3.5 32.9 1.0 NH2 A:ARG627 3.8 41.5 1.0 CZ A:ARG627 4.2 42.1 1.0 CD A:LYS633 4.2 27.6 1.0 NZ A:LYS633 4.4 38.6 1.0 CB A:SER625 4.4 25.5 1.0 CB A:LYS633 4.6 23.4 1.0 CA A:SER625 4.6 26.8 1.0 CG A:LYS633 4.7 27.9 1.0 OG A:SER625 4.7 24.9 1.0

Chlorine binding site 3 out of 4 in the Structural and Mechanistic Basis of Penicillin Binding Protein Inhibition By Lactivicins


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structural and Mechanistic Basis of Penicillin Binding Protein Inhibition By Lactivicins within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1791 b:56.3 occ:1.00 NZ B:LYS633 3.4 42.1 1.0 NH1 B:ARG627 3.5 28.3 1.0 NH2 B:ARG627 3.8 28.0 1.0 O B:HOH2025 3.8 28.9 1.0 CB B:SER625 4.1 22.8 1.0 CZ B:ARG627 4.2 27.5 1.0 CD B:LYS633 4.3 30.7 1.0 CE B:LYS633 4.3 35.6 1.0 CG B:LYS633 4.7 27.1 1.0 CB B:LYS633 4.8 20.7 1.0 CA B:SER625 4.8 24.3 1.0

Chlorine binding site 4 out of 4 in the Structural and Mechanistic Basis of Penicillin Binding Protein Inhibition By Lactivicins


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structural and Mechanistic Basis of Penicillin Binding Protein Inhibition By Lactivicins within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1792 b:39.2 occ:1.00 N B:ILE586 3.2 26.9 1.0 N B:VAL585 3.3 24.0 1.0 CA B:HIS584 3.8 25.8 1.0 CG1 B:VAL585 3.8 30.1 1.0 CB B:HIS584 3.9 25.4 1.0 CB B:ILE586 3.9 22.9 1.0 OE1 B:GLU346 3.9 60.5 1.0 CG B:GLU346 3.9 46.8 1.0 C B:VAL585 4.1 26.8 1.0 C B:HIS584 4.1 25.6 1.0 CG1 B:ILE586 4.1 20.4 1.0 CA B:VAL585 4.1 24.9 1.0 CA B:ILE586 4.1 25.4 1.0 CD B:GLU346 4.2 58.4 1.0 O B:ILE586 4.3 28.9 1.0 CB B:GLU346 4.4 34.9 1.0 NH2 B:ARG350 4.5 35.7 1.0 CB B:VAL585 4.6 24.7 1.0 C B:ILE586 4.7 29.2 1.0 NE B:ARG350 5.0 41.5 1.0

P.Macheboeuf, D.S.Fisher, T.J.Brown, A.Zervosen, A.Luxen, B.Joris, A.Dessen, C.J.Schofield. Structural and Mechanistic Basis of Penicillin- Binding Protein Inhibition By Lactivicins Nat.Chem.Biol. V. 3 565 2007.
ISSN: ISSN 1552-4450
PubMed: 17676039
DOI: 10.1038/NCHEMBIO.2007.21