Chlorine in PDB 2xep: Structural and Mechanistic Studies on A Cephalosporin Esterase From the Clavulanic Acid Biosynthesis Pathway

The structure of Structural and Mechanistic Studies on A Cephalosporin Esterase From the Clavulanic Acid Biosynthesis Pathway, PDB code: 2xep was solved by A.Iqbal, K.Valegard, N.J.Kershaw, D.Ivison, C.Genereux, A.Dubus, I.Andersson, C.J.Schofield, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	81.65 / 1.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	61.104, 99.070, 81.636, 90.00, 94.17, 90.00
R / Rfree (%)	20 / 21.7

The binding sites of Chlorine atom in the Structural and Mechanistic Studies on A Cephalosporin Esterase From the Clavulanic Acid Biosynthesis Pathway (pdb code 2xep). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structural and Mechanistic Studies on A Cephalosporin Esterase From the Clavulanic Acid Biosynthesis Pathway, PDB code: 2xep:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structural and Mechanistic Studies on A Cephalosporin Esterase From the Clavulanic Acid Biosynthesis Pathway


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 Studies on A Cephalosporin Esterase From the Clavulanic Acid Biosynthesis Pathway within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:21.4 occ:1.00 NH1 A:ARG418 2.5 26.1 1.0 NH2 A:ARG418 2.8 27.2 1.0 O A:HOH2069 3.0 15.8 1.0 CZ A:ARG418 3.0 25.6 1.0 NZ A:LYS89 3.2 19.8 1.0 OH A:TYR359 3.2 18.6 1.0 CZ A:PHE374 3.8 9.8 1.0 CE2 A:PHE374 3.8 10.0 1.0 CE A:LYS89 3.9 21.0 1.0 CE2 A:TYR359 3.9 16.6 1.0 CB A:ALA376 4.0 9.9 1.0 CD A:LYS89 4.0 19.1 1.0 CZ A:TYR359 4.1 17.1 1.0 CE2 A:PHE385 4.1 10.3 1.0 NE A:ARG418 4.3 23.1 1.0 O A:HOH2054 4.8 25.6 1.0 CD2 A:PHE385 4.9 10.0 1.0 O A:HOH2017 4.9 24.0 1.0 O A:HOH2191 5.0 15.4 1.0 O A:HOH2053 5.0 24.9 1.0

Chlorine binding site 2 out of 2 in the Structural and Mechanistic Studies on A Cephalosporin Esterase From the Clavulanic Acid Biosynthesis Pathway


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 Studies on A Cephalosporin Esterase From the Clavulanic Acid Biosynthesis Pathway within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:19.7 occ:1.00 NH1 B:ARG418 2.8 21.8 1.0 NH2 B:ARG418 2.9 24.1 1.0 O B:HOH2111 3.1 18.7 1.0 OH B:TYR359 3.1 17.7 1.0 NZ B:LYS89 3.1 19.5 1.0 CZ B:ARG418 3.3 23.4 1.0 CE2 B:TYR359 3.8 15.8 1.0 CE B:LYS89 3.9 19.4 1.0 CE2 B:PHE374 3.9 10.5 1.0 CZ B:PHE374 3.9 11.2 1.0 CZ B:TYR359 3.9 16.4 1.0 CD B:LYS89 4.0 17.0 1.0 CB B:ALA376 4.0 11.5 1.0 CE2 B:PHE385 4.2 11.6 1.0 NE B:ARG418 4.6 21.7 1.0 O B:HOH2095 4.9 32.2 1.0 O B:HOH2229 4.9 16.8 1.0 O B:HOH2051 4.9 23.7 1.0 O B:HOH2342 4.9 11.8 1.0 CD2 B:PHE385 5.0 12.3 1.0 O B:HOH2094 5.0 21.8 1.0

K.Valegard, A.Iqbal, N.J.Kershaw, D.Ivison, C.Genereux, A.Dubus, C.Blikstad, M.Demetriades, R.J.Hopkinson, A.J.Lloyd, D.I.Roper, C.J.Schofield, I.Andersson, M.A.Mcdonough. Structural and Mechanistic Studies of the ORF12 Gene Product From the Clavulanic Acid Biosynthesis Pathway. Acta Crystallogr. D Biol. V. 69 1567 2013CRYSTALLOGR..
ISSN: ESSN 1399-0047
PubMed: 23897479
DOI: 10.1107/S0907444913011013