Atomistry » Chlorine » PDB 3hwp-3i67 » 3i4y
Atomistry »
  Chlorine »
    PDB 3hwp-3i67 »
      3i4y »

Chlorine in PDB 3i4y: Crystal Structure Determination of Catechol 1,2-Dioxygenase From Rhodococcus Opacus 1CP in Complex with 3,5-Dichlorocatechol

Enzymatic activity of Crystal Structure Determination of Catechol 1,2-Dioxygenase From Rhodococcus Opacus 1CP in Complex with 3,5-Dichlorocatechol

All present enzymatic activity of Crystal Structure Determination of Catechol 1,2-Dioxygenase From Rhodococcus Opacus 1CP in Complex with 3,5-Dichlorocatechol:
1.13.11.1;

Protein crystallography data

The structure of Crystal Structure Determination of Catechol 1,2-Dioxygenase From Rhodococcus Opacus 1CP in Complex with 3,5-Dichlorocatechol, PDB code: 3i4y was solved by I.Matera, M.Ferraroni, M.Kolomytseva, F.Briganti, A.Scozzafava, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 74.54 / 1.85
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 90.818, 37.619, 74.817, 90.00, 94.81, 90.00
R / Rfree (%) 20.4 / 26.7

Other elements in 3i4y:

The structure of Crystal Structure Determination of Catechol 1,2-Dioxygenase From Rhodococcus Opacus 1CP in Complex with 3,5-Dichlorocatechol also contains other interesting chemical elements:

Iron (Fe) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure Determination of Catechol 1,2-Dioxygenase From Rhodococcus Opacus 1CP in Complex with 3,5-Dichlorocatechol (pdb code 3i4y). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure Determination of Catechol 1,2-Dioxygenase From Rhodococcus Opacus 1CP in Complex with 3,5-Dichlorocatechol, PDB code: 3i4y:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3i4y

Go back to Chlorine Binding Sites List in 3i4y
Chlorine binding site 1 out of 4 in the Crystal Structure Determination of Catechol 1,2-Dioxygenase From Rhodococcus Opacus 1CP in Complex with 3,5-Dichlorocatechol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure Determination of Catechol 1,2-Dioxygenase From Rhodococcus Opacus 1CP in Complex with 3,5-Dichlorocatechol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:35.4
occ:0.50
 CL9 A:35C1 0.0 35.4 0.5
CL9 A:35C1 1.0 25.1 0.5
C3 A:35C1 1.8 36.6 0.5
C3 A:35C1 2.1 26.3 0.5
C4 A:35C1 2.7 36.1 0.5
C2 A:35C1 2.8 35.4 0.5
C4 A:35C1 2.8 26.2 0.5
CD1 A:ILE102 3.0 23.6 1.0
O8 A:35C1 3.0 35.5 0.5
C2 A:35C1 3.1 24.4 0.5
O8 A:35C1 3.4 27.7 0.5
NH1 A:ARG217 3.5 21.2 1.0
CG1 A:ILE102 3.7 21.3 1.0
CZ A:ARG217 3.8 21.6 1.0
CD A:ARG217 3.8 25.2 1.0
CA A:GLY104 3.9 23.9 1.0
NE A:ARG217 3.9 23.3 1.0
CB A:ALA250 4.0 24.6 1.0
C5 A:35C1 4.0 36.0 0.5
C1 A:35C1 4.1 36.1 0.5
C5 A:35C1 4.1 24.9 0.5
NE2 A:GLN236 4.1 24.9 1.0
C1 A:35C1 4.3 25.3 0.5
O A:ASP80 4.5 25.1 1.0
N A:GLY104 4.6 23.6 1.0
C6 A:35C1 4.6 36.2 0.5
CD A:PRO105 4.6 23.7 1.0
NH2 A:ARG217 4.7 21.5 1.0
C6 A:35C1 4.7 23.8 0.5
C A:ASP80 4.8 24.1 1.0
CB A:ASP80 4.9 25.6 1.0

Chlorine binding site 2 out of 4 in 3i4y

Go back to Chlorine Binding Sites List in 3i4y
Chlorine binding site 2 out of 4 in the Crystal Structure Determination of Catechol 1,2-Dioxygenase From Rhodococcus Opacus 1CP in Complex with 3,5-Dichlorocatechol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure Determination of Catechol 1,2-Dioxygenase From Rhodococcus Opacus 1CP in Complex with 3,5-Dichlorocatechol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:25.1
occ:0.50
 CL9 A:35C1 0.0 25.1 0.5
CL9 A:35C1 1.0 35.4 0.5
C3 A:35C1 1.6 36.6 0.5
C3 A:35C1 1.8 26.3 0.5
C2 A:35C1 2.4 35.4 0.5
O8 A:35C1 2.6 35.5 0.5
C4 A:35C1 2.7 36.1 0.5
C2 A:35C1 2.7 24.4 0.5
C4 A:35C1 2.8 26.2 0.5
O8 A:35C1 2.8 27.7 0.5
CA A:GLY104 3.0 23.9 1.0
CD1 A:ILE102 3.5 23.6 1.0
C1 A:35C1 3.6 36.1 0.5
CD A:PRO105 3.7 23.7 1.0
C5 A:35C1 3.8 36.0 0.5
NH1 A:ARG217 3.9 21.2 1.0
N A:GLY104 3.9 23.6 1.0
C1 A:35C1 4.0 25.3 0.5
CG1 A:ILE102 4.0 21.3 1.0
C5 A:35C1 4.0 24.9 0.5
C6 A:35C1 4.2 36.2 0.5
NE2 A:GLN236 4.2 24.9 1.0
C A:GLY104 4.3 23.1 1.0
CD A:ARG217 4.4 25.2 1.0
N A:PRO105 4.4 23.7 1.0
CZ A:ARG217 4.5 21.6 1.0
C6 A:35C1 4.5 23.8 0.5
CB A:ASP80 4.6 25.6 1.0
CE1 A:HIS222 4.6 17.8 1.0
NE A:ARG217 4.7 23.3 1.0
O7 A:35C1 4.7 35.5 0.5
C A:GLU103 4.7 23.5 1.0
O A:GLU103 4.8 22.8 1.0
O A:ASP80 4.8 25.1 1.0
CG A:PRO105 4.9 24.4 1.0
FE A:FE281 4.9 23.0 1.0
O7 A:35C1 4.9 24.5 0.5
CB A:ALA250 4.9 24.6 1.0
O A:HOH7 4.9 21.9 1.0
C A:ASP80 5.0 24.1 1.0

Chlorine binding site 3 out of 4 in 3i4y

Go back to Chlorine Binding Sites List in 3i4y
Chlorine binding site 3 out of 4 in the Crystal Structure Determination of Catechol 1,2-Dioxygenase From Rhodococcus Opacus 1CP in Complex with 3,5-Dichlorocatechol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure Determination of Catechol 1,2-Dioxygenase From Rhodococcus Opacus 1CP in Complex with 3,5-Dichlorocatechol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:37.1
occ:0.50
 CL10 A:35C1 0.0 37.1 0.5
CL10 A:35C1 1.7 25.8 0.5
C5 A:35C1 1.8 36.0 0.5
CD1 A:LEU77 2.2 31.2 1.0
C5 A:35C1 2.3 24.9 0.5
C4 A:35C1 2.7 36.1 0.5
C6 A:35C1 2.7 36.2 0.5
C4 A:35C1 2.8 26.2 0.5
C6 A:35C1 3.2 23.8 0.5
CG2 A:ILE198 3.3 46.1 0.0
CG2 A:VAL81 3.6 24.9 1.0
CG A:LEU77 3.6 29.7 1.0
C3 A:35C1 4.0 26.3 0.5
C3 A:35C1 4.0 36.6 0.5
C1 A:35C1 4.0 36.1 0.5
OH A:TYR106 4.2 34.4 1.0
CE2 A:TYR196 4.2 33.4 1.0
C1 A:35C1 4.2 25.3 0.5
CD2 A:LEU77 4.2 27.7 1.0
CG A:PRO105 4.3 24.4 1.0
C2 A:35C1 4.5 35.4 0.5
CB A:LEU77 4.5 25.2 1.0
C2 A:35C1 4.5 24.4 0.5
CD2 A:TYR196 4.6 36.2 1.0
CD1 A:ILE198 4.6 46.8 1.0
CE1 A:TYR106 4.6 35.2 1.0
O A:LEU77 4.7 22.4 1.0
CA A:LEU77 4.7 24.7 1.0
CZ A:TYR106 4.8 34.3 1.0
CD A:PRO105 4.8 23.7 1.0
CG1 A:ILE198 4.8 44.7 1.0
CB A:ILE198 4.9 42.0 1.0

Chlorine binding site 4 out of 4 in 3i4y

Go back to Chlorine Binding Sites List in 3i4y
Chlorine binding site 4 out of 4 in the Crystal Structure Determination of Catechol 1,2-Dioxygenase From Rhodococcus Opacus 1CP in Complex with 3,5-Dichlorocatechol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure Determination of Catechol 1,2-Dioxygenase From Rhodococcus Opacus 1CP in Complex with 3,5-Dichlorocatechol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:25.8
occ:0.50
 CL10 A:35C1 0.0 25.8 0.5
CL10 A:35C1 1.7 37.1 0.5
C5 A:35C1 1.8 24.9 0.5
C5 A:35C1 2.2 36.0 0.5
C4 A:35C1 2.7 26.2 0.5
C6 A:35C1 2.7 23.8 0.5
C4 A:35C1 2.9 36.1 0.5
C6 A:35C1 3.0 36.2 0.5
CG2 A:ILE198 3.1 46.1 0.0
CD1 A:LEU77 3.7 31.2 1.0
CD2 A:TYR196 3.7 36.2 1.0
CD1 A:ILE198 3.7 46.8 1.0
CG2 A:VAL81 3.7 24.9 1.0
CG1 A:ILE198 3.8 44.7 1.0
CE2 A:TYR196 3.8 33.4 1.0
C3 A:35C1 4.0 26.3 0.5
C3 A:35C1 4.0 36.6 0.5
C1 A:35C1 4.0 25.3 0.5
C1 A:35C1 4.0 36.1 0.5
CG A:ARG217 4.2 25.9 1.0
CD A:ARG217 4.2 25.2 1.0
CB A:ILE198 4.3 42.0 1.0
C2 A:35C1 4.5 35.4 0.5
C2 A:35C1 4.5 24.4 0.5
CA A:ILE198 4.6 42.0 1.0
N A:ILE198 4.6 41.2 1.0
CG A:TYR196 4.8 34.7 1.0
CG A:LEU77 5.0 29.7 1.0

Reference:

I.Matera, M.Ferraroni, M.Kolomytseva, L.Golovleva, A.Scozzafava, F.Briganti. Catechol 1,2-Dioxygenase From the Gram-Positive Rhodococcus Opacus 1CP: Quantitative Structure/Activity Relationship and the Crystal Structures of Native Enzyme and Catechols Adducts. J.Struct.Biol. V. 170 548 2010.
ISSN: ISSN 1047-8477
PubMed: 20040374
DOI: 10.1016/J.JSB.2009.12.023
Page generated: Fri Jul 11 06:12:44 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy