Iron in PDB 8yxs: X-Ray Structure of Non-Heme Iron Dioxygenase From Aspergillus Brunneoviolaceus

The structure of X-Ray Structure of Non-Heme Iron Dioxygenase From Aspergillus Brunneoviolaceus, PDB code: 8yxs was solved by X.Lv, X.Ma, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	71.59 / 3.62
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	256.987, 109.736, 179.891, 90, 93.39, 90
R / Rfree (%)	27.6 / 31.2

The binding sites of Iron atom in the X-Ray Structure of Non-Heme Iron Dioxygenase From Aspergillus Brunneoviolaceus (pdb code 8yxs). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 5 binding sites of Iron where determined in the X-Ray Structure of Non-Heme Iron Dioxygenase From Aspergillus Brunneoviolaceus, PDB code: 8yxs:
Jump to Iron binding site number: 1; 2; 3; 4; 5;

Iron binding site 1 out of 5 in the X-Ray Structure of Non-Heme Iron Dioxygenase From Aspergillus Brunneoviolaceus


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of X-Ray Structure of Non-Heme Iron Dioxygenase From Aspergillus Brunneoviolaceus within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:60.1 occ:1.00 O A:HOH601 2.1 71.0 1.0 NE2 A:HIS386 2.2 70.9 1.0 NE2 A:HIS308 2.2 63.1 1.0 NE2 A:HIS166 2.2 68.3 1.0 NE2 A:HIS63 2.2 74.3 1.0 OQ1 A:KCX389 2.8 63.2 1.0 CE1 A:HIS386 3.0 71.3 1.0 CD2 A:HIS308 3.1 63.7 1.0 CE1 A:HIS166 3.1 66.6 1.0 CD2 A:HIS63 3.1 74.9 1.0 CE1 A:HIS308 3.2 60.9 1.0 CE1 A:HIS63 3.2 86.1 1.0 CD2 A:HIS386 3.2 68.8 1.0 CD2 A:HIS166 3.3 72.8 1.0 CX A:KCX389 3.6 69.7 1.0 OQ2 A:KCX389 3.7 82.5 1.0 ND1 A:HIS386 4.2 71.5 1.0 CG A:HIS308 4.2 49.9 1.0 ND1 A:HIS308 4.2 48.6 1.0 ND1 A:HIS166 4.3 75.0 1.0 CG A:HIS63 4.3 81.6 1.0 ND1 A:HIS63 4.3 95.1 1.0 CG A:HIS386 4.3 63.7 1.0 CG A:HIS166 4.4 77.0 1.0 NZ A:KCX389 4.8 68.8 1.0

Iron binding site 2 out of 5 in the X-Ray Structure of Non-Heme Iron Dioxygenase From Aspergillus Brunneoviolaceus


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of X-Ray Structure of Non-Heme Iron Dioxygenase From Aspergillus Brunneoviolaceus within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:126.5 occ:1.00 NE2 B:HIS386 2.1 77.6 1.0 NE2 B:HIS308 2.1 87.2 1.0 NE2 B:HIS166 2.2 68.3 1.0 NE2 B:HIS63 2.2 87.7 1.0 OQ1 B:KCX389 2.7 106.0 1.0 CD2 B:HIS386 2.9 78.2 1.0 CD2 B:HIS63 3.1 91.5 1.0 CE1 B:HIS308 3.1 88.1 1.0 CE1 B:HIS166 3.1 73.9 1.0 CD2 B:HIS308 3.1 84.1 1.0 CD2 B:HIS166 3.1 82.2 1.0 CE1 B:HIS386 3.2 91.3 1.0 CE1 B:HIS63 3.3 97.7 1.0 OQ2 B:KCX389 3.3 115.6 1.0 CX B:KCX389 3.4 104.2 1.0 CG B:HIS386 4.1 79.7 1.0 ND1 B:HIS386 4.2 87.2 1.0 ND1 B:HIS308 4.2 85.5 1.0 ND1 B:HIS166 4.2 72.0 1.0 CG B:HIS63 4.3 93.5 1.0 CG B:HIS308 4.3 80.6 1.0 CG B:HIS166 4.3 76.5 1.0 ND1 B:HIS63 4.3 98.5 1.0 NZ B:KCX389 4.7 94.5 1.0

Iron binding site 3 out of 5 in the X-Ray Structure of Non-Heme Iron Dioxygenase From Aspergillus Brunneoviolaceus


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of X-Ray Structure of Non-Heme Iron Dioxygenase From Aspergillus Brunneoviolaceus within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe501 b:76.4 occ:1.00 NE2 C:HIS166 2.1 81.5 1.0 NE2 C:HIS308 2.2 70.5 1.0 NE2 C:HIS386 2.2 82.2 1.0 NE2 C:HIS63 2.2 71.0 1.0 OQ1 C:KCX389 2.7 67.1 1.0 CE1 C:HIS308 3.0 66.7 1.0 CD2 C:HIS386 3.1 83.4 1.0 CD2 C:HIS63 3.1 72.3 1.0 CD2 C:HIS166 3.1 85.7 1.0 CE1 C:HIS166 3.1 76.8 1.0 CD2 C:HIS308 3.2 67.9 1.0 CE1 C:HIS63 3.2 78.4 1.0 CE1 C:HIS386 3.3 81.9 1.0 CX C:KCX389 3.4 71.9 1.0 OQ2 C:KCX389 3.4 71.3 1.0 ND1 C:HIS308 4.1 64.0 1.0 CG C:HIS308 4.2 64.5 1.0 ND1 C:HIS166 4.2 77.8 1.0 CG C:HIS166 4.2 79.8 1.0 CG C:HIS63 4.3 78.8 1.0 CG C:HIS386 4.3 73.9 1.0 ND1 C:HIS63 4.3 78.6 1.0 ND1 C:HIS386 4.3 81.2 1.0 NZ C:KCX389 4.6 78.3 1.0

Iron binding site 4 out of 5 in the X-Ray Structure of Non-Heme Iron Dioxygenase From Aspergillus Brunneoviolaceus


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of X-Ray Structure of Non-Heme Iron Dioxygenase From Aspergillus Brunneoviolaceus within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe501 b:83.5 occ:1.00 NE2 D:HIS166 2.2 85.5 1.0 NE2 D:HIS386 2.2 102.1 1.0 NE2 D:HIS308 2.2 87.5 1.0 NE2 D:HIS63 2.3 89.5 1.0 OQ1 D:KCX389 2.9 97.2 1.0 CD2 D:HIS386 3.0 100.9 1.0 CD2 D:HIS63 3.0 89.2 1.0 CD2 D:HIS166 3.1 89.4 1.0 CE1 D:HIS166 3.1 85.2 1.0 CE1 D:HIS308 3.2 84.7 1.0 CD2 D:HIS308 3.2 85.6 1.0 CE1 D:HIS63 3.2 97.5 1.0 CE1 D:HIS386 3.3 98.6 1.0 OQ2 D:KCX389 3.5 106.1 1.0 CX D:KCX389 3.6 103.1 1.0 CG D:HIS63 4.1 97.9 1.0 ND1 D:HIS63 4.2 106.2 1.0 CG D:HIS386 4.2 103.3 1.0 ND1 D:HIS166 4.2 86.1 1.0 CG D:HIS166 4.3 86.0 1.0 ND1 D:HIS308 4.3 84.5 1.0 CG D:HIS308 4.3 87.4 1.0 ND1 D:HIS386 4.3 103.2 1.0 NZ D:KCX389 4.8 109.6 1.0

Iron binding site 5 out of 5 in the X-Ray Structure of Non-Heme Iron Dioxygenase From Aspergillus Brunneoviolaceus


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of X-Ray Structure of Non-Heme Iron Dioxygenase From Aspergillus Brunneoviolaceus within 5.0Å range: probe atom residue distance (Å) B Occ E:Fe501 b:117.6 occ:1.00 NE2 E:HIS166 2.1 104.4 1.0 NE2 E:HIS386 2.2 107.5 1.0 NE2 E:HIS308 2.2 91.7 1.0 NE2 E:HIS63 2.3 99.3 1.0 OQ1 E:KCX389 2.6 97.7 1.0 CE1 E:HIS386 2.9 106.0 1.0 CE1 E:HIS166 3.0 102.1 1.0 CD2 E:HIS63 3.1 102.9 1.0 CD2 E:HIS308 3.1 90.8 1.0 CD2 E:HIS166 3.2 102.1 1.0 CE1 E:HIS308 3.2 90.6 1.0 CD2 E:HIS386 3.2 111.2 1.0 CE1 E:HIS63 3.3 104.8 1.0 CX E:KCX389 3.5 100.7 1.0 OQ2 E:KCX389 3.8 110.5 1.0 ND1 E:HIS386 4.0 113.4 1.0 ND1 E:HIS166 4.1 96.7 1.0 CG E:HIS386 4.2 109.8 1.0 CG E:HIS63 4.2 106.8 1.0 ND1 E:HIS63 4.3 106.0 1.0 CG E:HIS166 4.3 97.3 1.0 CG E:HIS308 4.3 83.5 1.0 ND1 E:HIS308 4.3 83.3 1.0 NZ E:KCX389 4.6 93.5 1.0

X.Lv, X.Ma. Switching Regioselectivity in the Enzymatic Fission of Anthraquinones To Be Published.