Iron in PDB 7eu6: 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: 7eu6 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)	26.15 / 2.05
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	67.033, 67.033, 117.183, 90, 90, 120
R / Rfree (%)	18.9 / 23

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 7eu6). 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: 7eu6:
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:Fe202 b:33.5 occ:0.50 FE A:FE202 0.0 33.5 0.5 OE1 A:GLU70 2.1 39.5 1.0 NE2 A:HIS109 2.2 29.9 1.0 NE2 A:HIS66 2.3 35.0 1.0 NE2 A:HIS64 2.3 30.7 1.0 FE A:FE202 2.4 45.4 0.5 O A:HOH307 2.5 42.9 1.0 CD2 A:HIS64 3.0 28.3 1.0 CE1 A:HIS109 3.0 32.4 1.0 CD A:GLU70 3.0 39.7 1.0 CD2 A:HIS66 3.1 31.7 1.0 CD2 A:HIS109 3.2 28.5 1.0 CE1 A:HIS66 3.3 35.1 1.0 OE2 A:GLU70 3.3 38.4 1.0 CE1 A:HIS64 3.4 32.5 1.0 OH A:TYR72 4.1 32.6 1.0 ND1 A:HIS109 4.1 23.8 1.0 CG A:HIS64 4.2 30.8 1.0 CG A:HIS109 4.2 28.8 1.0 CG A:HIS66 4.3 35.6 1.0 ND1 A:HIS66 4.3 27.9 1.0 ND1 A:HIS64 4.4 29.4 1.0 CG A:GLU70 4.4 28.4 1.0 O A:HOH345 4.6 30.5 1.0 CB A:GLU70 4.7 20.6 1.0 CE1 A:HIS27 4.8 32.1 1.0 CZ A:TYR72 4.8 30.2 1.0 CE1 A:TYR72 4.9 27.5 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:Fe202 b:45.4 occ:0.50 FE A:FE202 0.0 45.4 0.5 FE A:FE202 2.4 33.5 0.5 O A:HOH345 2.5 30.5 1.0 OH A:TYR72 2.5 32.6 1.0 O A:HOH307 3.0 42.9 1.0 NE2 A:HIS64 3.1 30.7 1.0 OE1 A:GLU70 3.2 39.5 1.0 CE1 A:TYR72 3.3 27.5 1.0 CZ A:TYR72 3.3 30.2 1.0 CE1 A:HIS64 3.4 32.5 1.0 OE2 A:GLU70 3.4 38.4 1.0 NE2 A:HIS109 3.7 29.9 1.0 CD A:GLU70 3.7 39.7 1.0 O A:HOH353 3.8 27.8 1.0 CD2 A:HIS109 3.8 28.5 1.0 P A:PO3201 4.2 91.8 1.0 NE2 A:HIS27 4.3 27.5 1.0 CD2 A:HIS64 4.4 28.3 1.0 CE1 A:HIS27 4.4 32.1 1.0 NE2 A:HIS66 4.5 35.0 1.0 CE2 A:TYR72 4.6 27.5 1.0 CD1 A:TYR72 4.6 31.4 1.0 ND1 A:HIS64 4.7 29.4 1.0 O3 A:PO3201 4.8 51.0 1.0 CE1 A:HIS109 4.8 32.4 1.0 O1 A:PO3201 4.9 55.7 1.0 CD1 A:PHE111 4.9 30.4 1.0 O2 A:PO3201 5.0 52.0 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:15.8 occ:0.50 FE B:FE201 0.0 15.8 0.5 O B:HOH312 2.0 34.8 1.0 FE B:FE201 2.0 46.1 0.5 NE2 B:HIS109 2.0 28.2 1.0 OE1 B:GLU70 2.1 28.9 1.0 NE2 B:HIS66 2.1 34.0 1.0 NE2 B:HIS64 2.2 34.8 1.0 CE1 B:HIS109 2.9 27.1 1.0 CD2 B:HIS66 2.9 29.6 1.0 CD B:GLU70 3.1 27.3 1.0 CD2 B:HIS109 3.1 26.4 1.0 CD2 B:HIS64 3.1 33.7 1.0 CE1 B:HIS64 3.2 31.9 1.0 CE1 B:HIS66 3.2 29.0 1.0 OE2 B:GLU70 3.4 30.7 1.0 O B:HOH337 3.8 37.4 1.0 ND1 B:HIS109 4.0 27.0 1.0 OH B:TYR72 4.1 28.0 1.0 CG B:HIS66 4.1 31.8 1.0 CG B:HIS109 4.1 23.5 1.0 CG B:HIS64 4.2 39.6 1.0 ND1 B:HIS66 4.2 30.6 1.0 ND1 B:HIS64 4.3 38.5 1.0 CG B:GLU70 4.4 23.7 1.0 CZ B:TYR72 4.7 29.0 1.0 CB B:GLU70 4.7 27.2 1.0 CE1 B:TYR72 4.8 29.0 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:46.1 occ:0.50 FE B:FE201 0.0 46.1 0.5 O B:HOH337 2.0 37.4 1.0 FE B:FE201 2.0 15.8 0.5 O B:HOH312 2.2 34.8 1.0 OH B:TYR72 2.6 28.0 1.0 NE2 B:HIS64 2.8 34.8 1.0 OE1 B:GLU70 2.9 28.9 1.0 CE1 B:HIS64 3.0 31.9 1.0 NE2 B:HIS109 3.1 28.2 1.0 CD2 B:HIS109 3.4 26.4 1.0 CZ B:TYR72 3.4 29.0 1.0 CE1 B:TYR72 3.4 29.0 1.0 CD B:GLU70 3.7 27.3 1.0 OE2 B:GLU70 3.7 30.7 1.0 NE2 B:HIS66 4.0 34.0 1.0 O B:HOH329 4.1 31.5 1.0 CD2 B:HIS64 4.1 33.7 1.0 CE1 B:HIS109 4.3 27.1 1.0 ND1 B:HIS64 4.3 38.5 1.0 CG B:HIS109 4.6 23.5 1.0 CE2 B:TYR72 4.7 27.9 1.0 CD1 B:TYR72 4.7 24.4 1.0 CG B:HIS64 4.9 39.6 1.0 CD2 B:HIS66 4.9 29.6 1.0 CE1 B:HIS66 4.9 29.0 1.0 CA B:CYS110 4.9 22.9 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