Iron in PDB 7eue: Structural and Mechanistic Studies of A Novel Non-Heme Iron Epimerase/Lyase and Its Utilization in Chemoselective Synthesis.

The structure of Structural and Mechanistic Studies of A Novel Non-Heme Iron Epimerase/Lyase and Its Utilization in Chemoselective Synthesis., PDB code: 7eue was solved by T.L.Li, Y.S.Li, M.H.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.98 / 2.09
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	66.791, 66.791, 116.595, 90, 90, 120
R / Rfree (%)	19.1 / 23.3

The binding sites of Iron atom in the Structural and Mechanistic Studies of A Novel Non-Heme Iron Epimerase/Lyase and Its Utilization in Chemoselective Synthesis. (pdb code 7eue). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Structural and Mechanistic Studies of A Novel Non-Heme Iron Epimerase/Lyase and Its Utilization in Chemoselective Synthesis., PDB code: 7eue:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Structural and Mechanistic Studies of A Novel Non-Heme Iron Epimerase/Lyase and Its Utilization in Chemoselective Synthesis.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structural and Mechanistic Studies of A Novel Non-Heme Iron Epimerase/Lyase and Its Utilization in Chemoselective Synthesis. within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:31.0 occ:0.50 FE A:FE201 0.0 31.0 0.5 OE1 A:GLU70 1.9 37.7 1.0 NE2 A:HIS109 2.1 26.6 1.0 NE2 A:HIS64 2.3 30.3 1.0 FE A:FE201 2.3 41.2 0.5 NE2 A:HIS66 2.3 31.1 1.0 O A:HOH311 2.7 35.8 1.0 CD2 A:HIS64 3.0 25.4 1.0 CE1 A:HIS109 3.0 30.1 1.0 CD A:GLU70 3.0 34.6 1.0 CD2 A:HIS109 3.1 23.3 1.0 CD2 A:HIS66 3.1 28.5 1.0 CE1 A:HIS66 3.3 33.1 1.0 OE2 A:GLU70 3.4 34.7 1.0 CE1 A:HIS64 3.4 30.8 1.0 OH A:TYR72 3.8 27.2 1.0 ND1 A:HIS109 4.1 26.2 1.0 CG A:HIS109 4.1 26.5 1.0 CG A:HIS64 4.2 29.6 1.0 CG A:HIS66 4.3 31.2 1.0 CG A:GLU70 4.3 30.3 1.0 ND1 A:HIS66 4.3 31.4 1.0 ND1 A:HIS64 4.4 30.0 1.0 O A:HOH327 4.5 26.9 1.0 CZ A:TYR72 4.6 25.5 1.0 CB A:GLU70 4.6 25.6 1.0 CE1 A:HIS27 4.8 28.4 1.0 CE1 A:TYR72 4.9 26.8 1.0

Iron binding site 2 out of 4 in the Structural and Mechanistic Studies of A Novel Non-Heme Iron Epimerase/Lyase and Its Utilization in Chemoselective Synthesis.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structural and Mechanistic Studies of A Novel Non-Heme Iron Epimerase/Lyase and Its Utilization in Chemoselective Synthesis. within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:41.2 occ:0.50 FE A:FE201 0.0 41.2 0.5 FE A:FE201 2.3 31.0 0.5 OH A:TYR72 2.3 27.2 1.0 O A:HOH327 2.6 26.9 1.0 NE2 A:HIS64 2.9 30.3 1.0 O A:HOH311 3.0 35.8 1.0 OE1 A:GLU70 3.1 37.7 1.0 CZ A:TYR72 3.1 25.5 1.0 CE1 A:TYR72 3.2 26.8 1.0 CE1 A:HIS64 3.3 30.8 1.0 OE2 A:GLU70 3.4 34.7 1.0 NE2 A:HIS109 3.5 26.6 1.0 CD A:GLU70 3.6 34.6 1.0 CD2 A:HIS109 3.7 23.3 1.0 O A:HOH342 3.8 28.6 1.0 CD2 A:HIS64 4.2 25.4 1.0 CE2 A:TYR72 4.4 23.7 1.0 NE2 A:HIS66 4.4 31.1 1.0 NE2 A:HIS27 4.5 28.4 1.0 CD1 A:TYR72 4.5 24.9 1.0 CE1 A:HIS27 4.6 28.4 1.0 ND1 A:HIS64 4.6 30.0 1.0 CE1 A:HIS109 4.7 30.1 1.0 CD1 A:PHE111 4.8 24.3 1.0 CA A:CYS110 4.9 25.8 1.0 CG A:HIS109 4.9 26.5 1.0 CG A:GLU70 5.0 30.3 1.0

Iron binding site 3 out of 4 in the Structural and Mechanistic Studies of A Novel Non-Heme Iron Epimerase/Lyase and Its Utilization in Chemoselective Synthesis.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structural and Mechanistic Studies of A Novel Non-Heme Iron Epimerase/Lyase and Its Utilization in Chemoselective Synthesis. within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:21.1 occ:0.50 FE B:FE201 0.0 21.1 0.5 OE1 B:GLU70 2.0 28.5 1.0 NE2 B:HIS109 2.1 26.6 1.0 FE B:FE201 2.2 43.4 0.5 NE2 B:HIS64 2.3 30.1 1.0 NE2 B:HIS66 2.3 31.5 1.0 O B:HOH310 2.4 38.7 1.0 CD B:GLU70 2.9 24.9 1.0 CD2 B:HIS64 3.1 34.2 1.0 CE1 B:HIS109 3.1 25.9 1.0 CD2 B:HIS66 3.1 27.8 1.0 CD2 B:HIS109 3.1 24.9 1.0 OE2 B:GLU70 3.2 25.9 1.0 CE1 B:HIS64 3.3 33.3 1.0 CE1 B:HIS66 3.4 29.7 1.0 OH B:TYR72 3.9 28.9 1.0 ND1 B:HIS109 4.2 23.2 1.0 O B:HOH341 4.2 34.4 1.0 CG B:HIS109 4.2 22.1 1.0 CG B:HIS64 4.2 35.0 1.0 CG B:HIS66 4.3 29.4 1.0 CG B:GLU70 4.3 23.3 1.0 ND1 B:HIS64 4.3 33.3 1.0 ND1 B:HIS66 4.4 30.9 1.0 CZ B:TYR72 4.6 26.2 1.0 CB B:GLU70 4.7 26.7 1.0 CE1 B:TYR72 4.8 25.5 1.0

Iron binding site 4 out of 4 in the Structural and Mechanistic Studies of A Novel Non-Heme Iron Epimerase/Lyase and Its Utilization in Chemoselective Synthesis.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structural and Mechanistic Studies of A Novel Non-Heme Iron Epimerase/Lyase and Its Utilization in Chemoselective Synthesis. within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:43.4 occ:0.50 FE B:FE201 0.0 43.4 0.5 FE B:FE201 2.2 21.1 0.5 O B:HOH310 2.2 38.7 1.0 O B:HOH341 2.2 34.4 1.0 OH B:TYR72 2.5 28.9 1.0 NE2 B:HIS64 2.9 30.1 1.0 OE1 B:GLU70 3.1 28.5 1.0 CE1 B:HIS64 3.2 33.3 1.0 CZ B:TYR72 3.3 26.2 1.0 CE1 B:TYR72 3.3 25.5 1.0 OE2 B:GLU70 3.4 25.9 1.0 NE2 B:HIS109 3.5 26.6 1.0 CD B:GLU70 3.6 24.9 1.0 O B:HOH333 3.7 31.4 1.0 CD2 B:HIS109 3.7 24.9 1.0 CAD B:3IO202 4.2 36.2 1.0 CD2 B:HIS64 4.2 34.2 1.0 NE2 B:HIS66 4.3 31.5 1.0 CAE B:3IO202 4.5 37.9 1.0 ND1 B:HIS64 4.5 33.3 1.0 CE2 B:TYR72 4.6 24.1 1.0 CD1 B:TYR72 4.7 25.0 1.0 CE1 B:HIS109 4.7 25.9 1.0 CD1 B:PHE111 4.8 21.8 1.0

M.H.Chen, Y.S.Li, N.S.Hsu, K.H.Lin, Y.L.Wang, Z.C.Wang, C.F.Chang, J.P.Lin, C.Y.Chang, T.L.Li. Structural and Mechanistic Bases For STNK3 and Its Mutant-Mediated Lewis-Acid-Dependent Epimerization and Retro-Aldol Reactions. Acs Catalysis V. 12 1945 2022.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.1C04790