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

Protein crystallography data

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

Iron Binding Sites:

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 4wwz

Go back to Iron Binding Sites List in 4wwz
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 4wwz

Go back to Iron Binding Sites List in 4wwz
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

Reference:

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
Page generated: Sun Dec 13 15:51:29 2020

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