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Iron in PDB 3o6r: Crystal Structure of 4-Chlorocatechol Dioxygenase From Rhodococcus Opacus 1CP in Complex with Pyrogallol

Protein crystallography data

The structure of Crystal Structure of 4-Chlorocatechol Dioxygenase From Rhodococcus Opacus 1CP in Complex with Pyrogallol, PDB code: 3o6r was solved by M.Ferraroni, F.Briganti, M.Kolomitseva, L.Golovleva, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 2.60
Space group P 63 2 2
Cell size a, b, c (Å), α, β, γ (°) 89.650, 89.650, 312.310, 90.00, 90.00, 120.00
R / Rfree (%) 22.5 / 31.6

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of 4-Chlorocatechol Dioxygenase From Rhodococcus Opacus 1CP in Complex with Pyrogallol (pdb code 3o6r). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of 4-Chlorocatechol Dioxygenase From Rhodococcus Opacus 1CP in Complex with Pyrogallol, PDB code: 3o6r:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3o6r

Go back to Iron Binding Sites List in 3o6r
Iron binding site 1 out of 2 in the Crystal Structure of 4-Chlorocatechol Dioxygenase From Rhodococcus Opacus 1CP in Complex with Pyrogallol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of 4-Chlorocatechol Dioxygenase From Rhodococcus Opacus 1CP in Complex with Pyrogallol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe300

b:53.1
occ:1.00
O2 A:PYG258 1.9 54.6 1.0
OH A:TYR134 1.9 45.9 1.0
O1 A:PYG258 2.0 64.7 1.0
NE2 A:HIS194 2.0 46.5 1.0
NE2 A:HIS196 2.0 49.3 1.0
C2 A:PYG258 2.6 56.5 1.0
C1 A:PYG258 2.7 58.5 1.0
CD2 A:HIS194 2.9 44.8 1.0
CZ A:TYR134 2.9 50.9 1.0
CE1 A:HIS196 2.9 51.6 1.0
CD2 A:HIS196 3.1 50.5 1.0
CE1 A:HIS194 3.1 50.0 1.0
CE1 A:TYR134 3.6 52.7 1.0
CE2 A:TYR134 3.9 52.6 1.0
C6 A:PYG258 4.1 53.7 1.0
ND1 A:HIS196 4.1 52.1 1.0
C3 A:PYG258 4.1 56.4 1.0
CG A:HIS194 4.1 47.8 1.0
ND1 A:HIS194 4.1 46.8 1.0
CG A:HIS196 4.2 50.2 1.0
O A:HOH259 4.4 45.3 1.0
NH1 A:ARG191 4.4 49.5 1.0
O3 A:PYG258 4.7 60.2 1.0
OE1 A:GLN210 4.8 51.5 1.0
CD1 A:TYR134 4.9 53.2 1.0
CD1 A:PHE78 4.9 50.3 1.0

Iron binding site 2 out of 2 in 3o6r

Go back to Iron Binding Sites List in 3o6r
Iron binding site 2 out of 2 in the Crystal Structure of 4-Chlorocatechol Dioxygenase From Rhodococcus Opacus 1CP in Complex with Pyrogallol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of 4-Chlorocatechol Dioxygenase From Rhodococcus Opacus 1CP in Complex with Pyrogallol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe301

b:67.4
occ:1.00
OH B:TYR134 1.6 62.6 1.0
O3 B:PYG258 1.9 83.1 1.0
O2 B:PYG258 2.1 78.8 1.0
NE2 B:HIS194 2.2 65.9 1.0
NE2 B:HIS196 2.2 70.8 1.0
CZ B:TYR134 2.7 67.2 1.0
C3 B:PYG258 2.8 81.0 1.0
C2 B:PYG258 2.9 80.3 1.0
CD2 B:HIS196 3.1 71.1 1.0
CD2 B:HIS194 3.1 64.3 1.0
CE1 B:HIS194 3.1 66.1 1.0
CE2 B:TYR134 3.3 69.8 1.0
CE1 B:HIS196 3.3 70.9 1.0
CE1 B:TYR134 3.8 68.4 1.0
C4 B:PYG258 4.2 81.7 1.0
ND1 B:HIS194 4.2 63.0 1.0
CG B:HIS194 4.2 63.6 1.0
NH1 B:ARG191 4.2 65.3 1.0
CG B:HIS196 4.3 70.0 1.0
ND1 B:HIS196 4.4 69.8 1.0
C1 B:PYG258 4.4 79.5 1.0
CD2 B:PHE78 4.6 92.6 1.0
CD2 B:TYR134 4.7 70.4 1.0

Reference:

M.Ferraroni, M.Kolomytseva, A.Scozzafava, L.Golovleva, F.Briganti. X-Ray Structures of 4-Chlorocatechol 1,2-Dioxygenase Adducts with Substituted Catechols: New Perspectives in the Molecular Basis of Intradiol Ring Cleaving Dioxygenases Specificity. J. Struct. Biol. V. 181 274 2013.
ISSN: ESSN 1095-8657
PubMed: 23261399
DOI: 10.1016/J.JSB.2012.11.007
Page generated: Sun Dec 13 15:15:35 2020

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