Iron in PDB 3wr3: Crystal Structure of the Anaerobic Desb-Gallate Complex

The structure of Crystal Structure of the Anaerobic Desb-Gallate Complex, PDB code: 3wr3 was solved by K.Sugimoto, M.Senda, D.Kasai, M.Fukuda, E.Masai, T.Senda, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.70 / 2.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.350, 64.020, 118.483, 90.00, 97.14, 90.00
R / Rfree (%)	23.1 / 31.3

The binding sites of Iron atom in the Crystal Structure of the Anaerobic Desb-Gallate Complex (pdb code 3wr3). 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 the Anaerobic Desb-Gallate Complex, PDB code: 3wr3:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of the Anaerobic Desb-Gallate Complex


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 the Anaerobic Desb-Gallate Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:72.8 occ:1.00 NE2 A:HIS59 2.0 56.7 1.0 OE1 A:GLU239 2.1 58.9 1.0 ND2 A:ASN57 2.5 59.0 1.0 NE2 A:HIS12 2.7 64.9 1.0 CE1 A:HIS59 2.9 62.7 1.0 CD2 A:HIS59 3.0 57.2 1.0 CD A:GLU239 3.1 63.4 1.0 OE2 A:GLU239 3.4 61.0 1.0 CD2 A:HIS12 3.6 69.5 1.0 CG A:ASN57 3.6 61.3 1.0 CE1 A:HIS12 3.7 66.3 1.0 ND1 A:HIS59 3.9 61.4 1.0 CB A:ASN57 3.9 59.9 1.0 CG A:HIS59 4.1 59.9 1.0 CG A:GLU239 4.4 62.0 1.0 O A:ASN57 4.6 61.4 1.0 OD1 A:ASN57 4.6 62.7 1.0 CG A:HIS12 4.7 73.9 1.0 ND1 A:HIS12 4.7 71.3 1.0 CB A:GLU239 4.9 58.4 1.0 CE A:MET242 5.0 58.2 1.0

Iron binding site 2 out of 2 in the Crystal Structure of the Anaerobic Desb-Gallate Complex


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 the Anaerobic Desb-Gallate Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:47.4 occ:1.00 OE1 B:GLU239 2.1 44.8 1.0 ND2 B:ASN57 2.1 37.9 1.0 NE2 B:HIS59 2.1 40.8 1.0 NE2 B:HIS12 2.3 42.5 1.0 CE1 B:HIS59 3.0 37.5 1.0 CD B:GLU239 3.1 43.0 1.0 CD2 B:HIS59 3.1 41.5 1.0 CD2 B:HIS12 3.2 40.9 1.0 CE1 B:HIS12 3.3 38.9 1.0 OE2 B:GLU239 3.4 47.8 1.0 CG B:ASN57 3.4 40.1 1.0 OAE A:GDE502 3.9 46.5 1.0 ND1 B:HIS59 4.2 34.9 1.0 CB B:ASN57 4.2 37.5 1.0 CG B:HIS59 4.2 39.8 1.0 OD1 B:ASN57 4.2 49.1 1.0 ND1 B:HIS12 4.4 39.8 1.0 CG B:HIS12 4.4 41.9 1.0 CG B:GLU239 4.5 37.9 1.0 O B:ASN57 4.5 38.1 1.0 OAD A:GDE502 4.6 42.0 1.0 CB B:GLU239 4.9 41.2 1.0 C B:ASN57 5.0 33.2 1.0

K.Sugimoto, M.Senda, D.Kasai, M.Fukuda, E.Masai, T.Senda. Molecular Mechanism of Strict Substrate Specificity of An Extradiol Dioxygenase, Desb, Derived From Sphingobium Sp. Syk-6 Plos One V. 9 92249 2014.
ISSN: ESSN 1932-6203
PubMed: 24657997
DOI: 10.1371/JOURNAL.PONE.0092249