Iron in PDB 3ojt: Structure of Native Fe-Containing Homoprotocatechuate 2,3-Dioxygenase at 1.70 Ang Resolution

The structure of Structure of Native Fe-Containing Homoprotocatechuate 2,3-Dioxygenase at 1.70 Ang Resolution, PDB code: 3ojt was solved by A.J.Fielding, E.G.Kovaleva, E.R.Farquhar, J.D.Lipscomb, L.Que Jr., with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	59.49 / 1.70
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	110.747, 151.229, 96.385, 90.00, 90.00, 90.00
R / Rfree (%)	16 / 18.8

The structure of Structure of Native Fe-Containing Homoprotocatechuate 2,3-Dioxygenase at 1.70 Ang Resolution also contains other interesting chemical elements:

Chlorine	(Cl)	4 atoms
Calcium	(Ca)	1 atom

The binding sites of Iron atom in the Structure of Native Fe-Containing Homoprotocatechuate 2,3-Dioxygenase at 1.70 Ang Resolution (pdb code 3ojt). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Structure of Native Fe-Containing Homoprotocatechuate 2,3-Dioxygenase at 1.70 Ang Resolution, PDB code: 3ojt:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Structure of Native Fe-Containing Homoprotocatechuate 2,3-Dioxygenase at 1.70 Ang Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Native Fe-Containing Homoprotocatechuate 2,3-Dioxygenase at 1.70 Ang Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:15.6 occ:1.00 OE1 A:GLU267 2.1 14.9 1.0 O A:HOH1523 2.1 9.9 1.0 NE2 A:HIS155 2.2 12.2 1.0 O A:HOH1518 2.2 13.7 1.0 NE2 A:HIS214 2.3 15.8 1.0 O A:HOH1520 2.3 10.4 1.0 CE1 A:HIS155 3.1 14.1 1.0 CE1 A:HIS214 3.1 13.4 1.0 CD A:GLU267 3.1 17.8 1.0 CD2 A:HIS155 3.2 13.7 1.0 CD2 A:HIS214 3.3 13.9 1.0 OE2 A:GLU267 3.6 17.5 1.0 NE2 A:HIS200 3.9 19.5 1.0 OH A:TYR257 4.1 14.2 1.0 ND1 A:HIS155 4.2 13.7 1.0 ND1 A:HIS214 4.3 15.2 1.0 CG A:HIS155 4.3 15.4 1.0 O A:HOH1532 4.4 16.6 1.0 CG A:HIS214 4.4 15.6 1.0 ND2 A:ASN157 4.4 17.8 1.0 CG A:GLU267 4.4 14.2 1.0 CB A:ALA216 4.6 13.6 1.0 CB A:GLU267 4.6 13.9 1.0 CE1 A:TYR257 4.6 13.4 1.0 CE1 A:HIS200 4.6 17.1 1.0 CB A:ASN157 4.6 15.5 1.0 CZ A:TYR257 4.8 14.2 1.0

Iron binding site 2 out of 4 in the Structure of Native Fe-Containing Homoprotocatechuate 2,3-Dioxygenase at 1.70 Ang Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Native Fe-Containing Homoprotocatechuate 2,3-Dioxygenase at 1.70 Ang Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe500 b:13.2 occ:1.00 OE1 B:GLU267 2.0 9.0 1.0 O B:HOH1515 2.1 5.7 1.0 O B:HOH1519 2.2 15.0 1.0 NE2 B:HIS214 2.2 12.9 1.0 NE2 B:HIS155 2.2 9.0 1.0 O B:HOH1521 2.2 11.7 1.0 CE1 B:HIS214 3.1 13.3 1.0 CD B:GLU267 3.1 13.6 1.0 CE1 B:HIS155 3.1 10.2 1.0 CD2 B:HIS155 3.2 11.2 1.0 CD2 B:HIS214 3.2 10.7 1.0 OE2 B:GLU267 3.5 14.7 1.0 NE2 B:HIS200 3.9 17.5 1.0 OH B:TYR257 4.1 13.9 1.0 ND1 B:HIS214 4.2 14.1 1.0 ND1 B:HIS155 4.3 9.2 1.0 CG B:HIS214 4.3 11.0 1.0 CG B:HIS155 4.3 10.7 1.0 CG B:GLU267 4.4 10.3 1.0 ND2 B:ASN157 4.4 17.1 1.0 O B:HOH1527 4.4 16.5 1.0 CE1 B:TYR257 4.5 11.5 1.0 CB B:GLU267 4.6 11.0 1.0 CE1 B:HIS200 4.6 17.8 1.0 CB B:ALA216 4.6 11.0 1.0 CB B:ASN157 4.6 13.8 1.0 CZ B:TYR257 4.8 13.4 1.0

Iron binding site 3 out of 4 in the Structure of Native Fe-Containing Homoprotocatechuate 2,3-Dioxygenase at 1.70 Ang Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of Native Fe-Containing Homoprotocatechuate 2,3-Dioxygenase at 1.70 Ang Resolution within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe500 b:13.8 occ:1.00 OE1 C:GLU267 2.1 11.8 1.0 O C:HOH1516 2.1 5.1 1.0 O C:HOH1526 2.2 13.6 1.0 O C:HOH1522 2.2 11.9 1.0 NE2 C:HIS214 2.2 10.1 1.0 NE2 C:HIS155 2.2 11.6 1.0 CE1 C:HIS214 3.1 11.7 1.0 CD C:GLU267 3.1 14.2 1.0 CE1 C:HIS155 3.1 12.8 1.0 CD2 C:HIS155 3.2 12.4 1.0 CD2 C:HIS214 3.3 11.6 1.0 OE2 C:GLU267 3.5 15.7 1.0 NE2 C:HIS200 3.8 19.0 1.0 OH C:TYR257 4.1 13.9 1.0 ND1 C:HIS214 4.3 10.9 1.0 ND2 C:ASN157 4.3 16.2 1.0 ND1 C:HIS155 4.3 11.3 1.0 CG C:HIS155 4.4 12.6 1.0 O C:HOH1528 4.4 19.2 1.0 CG C:HIS214 4.4 11.4 1.0 CG C:GLU267 4.4 10.5 1.0 CE1 C:TYR257 4.5 12.7 1.0 CE1 C:HIS200 4.5 16.4 1.0 CB C:GLU267 4.6 9.6 1.0 CB C:ASN157 4.6 13.9 1.0 CB C:ALA216 4.6 8.5 1.0 CZ C:TYR257 4.8 13.3 1.0 CD2 C:HIS200 4.9 16.4 1.0 CG C:ASN157 5.0 15.4 1.0

Iron binding site 4 out of 4 in the Structure of Native Fe-Containing Homoprotocatechuate 2,3-Dioxygenase at 1.70 Ang Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structure of Native Fe-Containing Homoprotocatechuate 2,3-Dioxygenase at 1.70 Ang Resolution within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe500 b:13.2 occ:1.00 OE1 D:GLU267 2.0 11.5 1.0 O D:HOH1524 2.1 13.4 1.0 O D:HOH1517 2.2 7.1 1.0 NE2 D:HIS155 2.2 9.0 1.0 NE2 D:HIS214 2.2 9.5 1.0 O D:HOH1525 2.2 12.7 1.0 CE1 D:HIS155 3.0 10.7 1.0 CE1 D:HIS214 3.0 10.7 1.0 CD D:GLU267 3.1 14.0 1.0 CD2 D:HIS155 3.2 9.7 1.0 CD2 D:HIS214 3.2 10.7 1.0 OE2 D:GLU267 3.5 13.6 1.0 NE2 D:HIS200 3.9 13.7 1.0 OH D:TYR257 4.1 14.1 1.0 ND1 D:HIS155 4.2 11.5 1.0 ND1 D:HIS214 4.2 10.4 1.0 ND2 D:ASN157 4.3 12.4 1.0 CG D:HIS155 4.3 10.1 1.0 CG D:HIS214 4.3 10.3 1.0 CG D:GLU267 4.4 12.3 1.0 O D:HOH1529 4.4 17.7 1.0 CE1 D:HIS200 4.6 15.7 1.0 CB D:GLU267 4.6 10.2 1.0 CE1 D:TYR257 4.6 8.8 1.0 CB D:ALA216 4.6 8.8 1.0 CB D:ASN157 4.7 12.5 1.0 CZ D:TYR257 4.8 11.9 1.0 CD2 D:HIS200 5.0 16.9 1.0

A.J.Fielding, E.G.Kovaleva, E.R.Farquhar, J.D.Lipscomb, L.Que. A Hyperactive Cobalt-Substituted Extradiol-Cleaving Catechol Dioxygenase. J.Biol.Inorg.Chem. V. 16 341 2011.
ISSN: ISSN 0949-8257
PubMed: 21153851
DOI: 10.1007/S00775-010-0732-0