Iron in PDB 4wwz: Unda Complexed with 2,3-Dodecenoic Acid

The structure of Unda Complexed with 2,3-Dodecenoic Acid, PDB code: 4wwz was solved by X.Li, J.D.H.Cate, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	74.16 / 1.80
Space group	P 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	67.480, 74.160, 142.500, 90.00, 90.00, 90.00
R / Rfree (%)	15.8 / 22.5

The binding sites of Iron atom in the Unda Complexed with 2,3-Dodecenoic Acid (pdb code 4wwz). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Unda Complexed with 2,3-Dodecenoic Acid, PDB code: 4wwz:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Unda Complexed with 2,3-Dodecenoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Unda Complexed with 2,3-Dodecenoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe301 b:23.8 occ:1.00 O A:HOH478 2.1 20.4 1.0 O1 A:3X1302 2.1 24.4 1.0 ND1 A:HIS104 2.1 17.9 1.0 O2 A:3X1302 2.2 27.4 1.0 OE1 A:GLU101 2.2 23.2 1.0 NE2 A:HIS194 2.3 22.5 1.0 C1 A:3X1302 2.5 26.5 1.0 CE1 A:HIS104 3.0 18.5 1.0 CD A:GLU101 3.1 25.1 1.0 CG A:HIS104 3.2 17.9 1.0 CD2 A:HIS194 3.2 21.7 1.0 CE1 A:HIS194 3.2 19.6 1.0 OE2 A:GLU101 3.3 29.8 1.0 CB A:HIS104 3.6 16.8 1.0 C2 A:3X1302 3.9 24.4 1.0 OE1 A:GLU159 4.1 42.8 1.0 O A:HOH534 4.2 39.1 1.0 NE2 A:HIS104 4.2 20.6 1.0 CD2 A:HIS104 4.3 20.3 1.0 ND1 A:HIS194 4.3 18.4 1.0 CG A:HIS194 4.4 21.0 1.0 CG A:GLU101 4.5 21.3 1.0 OE2 A:GLU159 4.6 32.1 1.0 C3 A:3X1302 4.7 20.6 1.0 NE1 A:TRP190 4.7 19.4 1.0 CD A:GLU159 4.8 35.5 1.0 CA A:GLU101 4.9 20.9 1.0 CB A:GLU101 4.9 19.5 1.0

Iron binding site 2 out of 2 in the Unda Complexed with 2,3-Dodecenoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Unda Complexed with 2,3-Dodecenoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe301 b:36.5 occ:1.00 O1 B:OXY303 1.8 48.8 1.0 O2 B:3X1302 2.0 33.0 1.0 OE1 B:GLU101 2.2 35.9 1.0 ND1 B:HIS104 2.2 27.8 1.0 O1 B:3X1302 2.3 36.3 1.0 NE2 B:HIS194 2.3 34.5 1.0 C1 B:3X1302 2.5 37.3 1.0 O2 B:OXY303 2.9 53.6 1.0 CD B:GLU101 3.1 36.6 1.0 CE1 B:HIS104 3.1 28.8 1.0 CE1 B:HIS194 3.2 33.6 1.0 CG B:HIS104 3.3 28.8 1.0 OE2 B:GLU101 3.3 40.5 1.0 CD2 B:HIS194 3.3 34.9 1.0 CB B:HIS104 3.6 29.1 1.0 C2 B:3X1302 3.9 31.6 1.0 O B:HOH450 4.1 41.2 1.0 OE1 B:GLU159 4.1 58.2 1.0 NE2 B:HIS104 4.3 32.6 1.0 ND1 B:HIS194 4.4 33.4 1.0 CD2 B:HIS104 4.4 31.6 1.0 CG B:HIS194 4.4 34.1 1.0 CG B:GLU101 4.5 36.6 1.0 OE2 B:GLU159 4.6 64.2 1.0 C3 B:3X1302 4.7 29.1 1.0 NE1 B:TRP190 4.7 32.7 1.0 CD B:GLU159 4.9 57.2 1.0 CA B:GLU101 4.9 33.0 1.0 CB B:GLU101 4.9 36.2 1.0

Z.Rui, X.Li, X.Zhu, J.Liu, B.Domigan, I.Barr, J.H.Cate, W.Zhang. Microbial Biosynthesis of Medium-Chain 1-Alkenes By A Nonheme Iron Oxidase. Proc.Natl.Acad.Sci.Usa 2014.
ISSN: ESSN 1091-6490
PubMed: 25489112
DOI: 10.1073/PNAS.1419701112