Chlorine in PDB 3kbk: Epi-Isozizaene Synthase Complexed with Hg

All present enzymatic activity of Epi-Isozizaene Synthase Complexed with Hg:
4.2.3.37;

The structure of Epi-Isozizaene Synthase Complexed with Hg, PDB code: 3kbk was solved by J.A.Aaron, X.Lin, D.E.Cane, D.W.Christianson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.74 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	51.693, 46.549, 75.551, 90.00, 92.34, 90.00
R / Rfree (%)	16.9 / 20.2

The structure of Epi-Isozizaene Synthase Complexed with Hg also contains other interesting chemical elements:

Mercury	(Hg)	6 atoms
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Epi-Isozizaene Synthase Complexed with Hg (pdb code 3kbk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Epi-Isozizaene Synthase Complexed with Hg, PDB code: 3kbk:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Epi-Isozizaene Synthase Complexed with Hg


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Epi-Isozizaene Synthase Complexed with Hg within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl701 b:31.6 occ:0.56 HG A:HG801 2.6 21.3 0.8 CB A:ALA64 3.5 31.8 1.0 CG2 A:THR45 3.6 16.1 1.0 CA A:ALA64 3.7 25.2 1.0 CB A:THR45 3.8 16.9 1.0 N A:ARG46 3.9 19.0 1.0 O A:GLN42 3.9 18.6 1.0 O A:HOH376 4.1 13.8 1.0 CA A:ARG46 4.2 21.4 1.0 CD2 A:TYR63 4.3 16.1 1.0 C A:THR45 4.3 18.4 1.0 N A:ALA64 4.4 24.6 1.0 CD1 A:LEU49 4.5 17.7 1.0 CB A:ARG46 4.5 22.0 1.0 CE2 A:TYR63 4.5 12.1 1.0 CG A:GLN42 4.6 31.1 1.0 CA A:THR45 4.7 17.8 1.0 C A:GLN42 4.7 21.8 1.0 CA A:GLN42 4.8 22.1 1.0 O A:HOH467 4.8 21.3 1.0 O A:THR45 4.9 14.6 1.0 C A:TYR63 4.9 23.8 1.0 O A:TYR63 4.9 23.6 1.0 OG1 A:THR45 4.9 13.1 1.0 C A:ALA64 4.9 30.9 1.0

Chlorine binding site 2 out of 3 in the Epi-Isozizaene Synthase Complexed with Hg


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Epi-Isozizaene Synthase Complexed with Hg within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl703 b:37.4 occ:0.55 HG A:HG802 2.5 13.1 0.6 HG A:HG802 3.1 46.0 0.4 OE2 A:GLU282 3.6 32.5 1.0 OE1 A:GLU234 3.8 24.9 1.0 CD A:GLU282 3.9 29.4 1.0 O A:ARG279 4.1 12.8 1.0 CG A:ARG279 4.2 25.8 1.0 CB A:ARG279 4.2 20.6 1.0 NE1 A:TRP238 4.2 19.2 1.0 CG A:GLU282 4.3 20.7 1.0 CA A:ARG279 4.3 16.7 1.0 OE1 A:GLU282 4.4 33.0 1.0 CB A:GLU282 4.4 14.1 1.0 C A:ARG279 4.7 15.6 1.0 CE2 A:TRP238 4.7 20.7 1.0 O A:HOH555 4.8 30.9 1.0 CD A:ARG279 4.8 31.3 1.0 SG A:CYS283 4.9 17.0 1.0 CD1 A:TRP238 4.9 17.9 1.0 CD A:GLU234 4.9 27.7 1.0 CZ2 A:TRP238 5.0 26.7 1.0

Chlorine binding site 3 out of 3 in the Epi-Isozizaene Synthase Complexed with Hg


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Epi-Isozizaene Synthase Complexed with Hg within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl704 b:23.3 occ:0.57 HG A:HG803 2.5 20.8 0.8 O A:HOH692 3.4 29.9 1.0 CD2 A:TYR239 3.8 12.2 1.0 CA A:ASN240 3.8 16.5 1.0 N A:ASN240 3.8 11.3 1.0 CG1 A:VAL329 3.9 11.7 1.0 CD1 A:LEU193 3.9 15.7 1.0 CB A:ASN240 4.0 15.4 1.0 OD1 A:ASN240 4.1 22.4 1.0 O A:ALA236 4.2 11.9 1.0 C A:TYR239 4.2 13.5 1.0 ND1 A:HIS333 4.3 24.4 1.0 CB A:HIS333 4.4 18.3 1.0 CB A:LEU193 4.4 19.7 1.0 CE2 A:TYR239 4.5 17.7 1.0 O A:TYR239 4.5 12.6 1.0 CG A:TYR239 4.5 12.0 1.0 CB A:TYR239 4.5 10.1 1.0 CG A:HIS333 4.5 18.9 1.0 CG A:ASN240 4.5 21.7 1.0 CG A:LEU193 4.7 19.4 1.0 O A:HOH580 4.7 31.5 1.0 SG A:CYS243 5.0 22.7 1.0

J.A.Aaron, X.Lin, D.E.Cane, D.W.Christianson. Structure of Epi-Isozizaene Synthase From Streptomyces Coelicolor A3(2), A Platform For New Terpenoid Cyclization Templates Biochemistry V. 49 1787 2010.
ISSN: ISSN 0006-2960
PubMed: 20131801
DOI: 10.1021/BI902088Z