Iron in PDB 6ns5: Crystal Structure of Fungal Lipoxygenase From Fusarium Graminearum. Second C2 Crystal Form.

The structure of Crystal Structure of Fungal Lipoxygenase From Fusarium Graminearum. Second C2 Crystal Form., PDB code: 6ns5 was solved by S.Pakhomova, W.E.Boeglin, D.B.Neau, S.G.Bartlett, A.R.Brash, M.E.Newcomer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	64.08 / 2.79
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	123.365, 113.671, 99.437, 90.00, 90.25, 90.00
R / Rfree (%)	17.5 / 23.7

The binding sites of Iron atom in the Crystal Structure of Fungal Lipoxygenase From Fusarium Graminearum. Second C2 Crystal Form. (pdb code 6ns5). 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 Fungal Lipoxygenase From Fusarium Graminearum. Second C2 Crystal Form., PDB code: 6ns5:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Fungal Lipoxygenase From Fusarium Graminearum. Second C2 Crystal Form.


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 Fungal Lipoxygenase From Fusarium Graminearum. Second C2 Crystal Form. within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe801 b:30.6 occ:1.00 NE2 A:HIS596 1.9 39.2 1.0 NE2 A:HIS407 1.9 36.0 1.0 NE2 A:HIS412 1.9 46.1 1.0 O A:HOH913 2.0 25.0 1.0 CE1 A:HIS407 2.7 34.6 1.0 CE1 A:HIS596 2.8 37.7 1.0 CE1 A:HIS412 2.8 45.6 1.0 CD2 A:HIS596 3.0 35.9 1.0 CD2 A:HIS412 3.0 44.1 1.0 CD2 A:HIS407 3.0 34.2 1.0 ND1 A:HIS407 3.9 34.5 1.0 ND1 A:HIS596 3.9 36.0 1.0 ND1 A:HIS412 3.9 43.5 1.0 CG A:HIS596 4.1 34.8 1.0 CG A:HIS412 4.1 42.8 1.0 CG A:HIS407 4.1 33.9 1.0 CG A:ASN600 4.1 32.0 1.0 ND2 A:ASN600 4.2 32.1 1.0 OD1 A:ASN600 4.2 33.0 1.0 O A:LEU662 4.4 56.9 1.0 CB A:ASN600 4.8 31.2 1.0 OG1 A:THR411 4.9 45.0 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Fungal Lipoxygenase From Fusarium Graminearum. Second C2 Crystal Form.


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 Fungal Lipoxygenase From Fusarium Graminearum. Second C2 Crystal Form. within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe801 b:33.0 occ:1.00 NE2 B:HIS407 1.9 40.3 1.0 NE2 B:HIS596 1.9 43.8 1.0 NE2 B:HIS412 1.9 47.7 1.0 O B:HOH906 2.1 31.2 1.0 CE1 B:HIS407 2.6 39.1 1.0 CE1 B:HIS412 2.8 45.9 1.0 CE1 B:HIS596 2.8 43.1 1.0 CD2 B:HIS596 3.0 40.4 1.0 CD2 B:HIS412 3.0 44.9 1.0 CD2 B:HIS407 3.0 38.7 1.0 OD1 B:ASN600 3.6 41.7 1.0 ND1 B:HIS407 3.8 39.3 1.0 ND1 B:HIS412 3.9 43.5 1.0 ND1 B:HIS596 4.0 41.0 1.0 CG B:HIS407 4.0 37.4 1.0 CG B:HIS412 4.1 42.8 1.0 CG B:ASN600 4.1 41.0 1.0 CG B:HIS596 4.1 39.7 1.0 O B:LEU662 4.6 56.2 1.0 ND2 B:ASN600 4.6 41.6 1.0 CB B:ASN600 4.8 40.5 1.0 OG1 B:THR411 4.9 36.4 1.0

S.Pakhomova, W.E.Boeglin, D.B.Neau, S.G.Bartlett, A.R.Brash, M.E.Newcomer. An Ensemble of Lipoxygenase Structures Reveals Novel Conformations of the Fe Coordination Sphere. Protein Sci. V. 28 920 2019.
ISSN: ESSN 1469-896X
PubMed: 30861228
DOI: 10.1002/PRO.3602