Iron in PDB 7eup: 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: 7eup 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)	23.19 / 2.11
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	66.822, 66.822, 116.388, 90, 90, 120
R / Rfree (%)	18.8 / 22.1

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 7eup). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 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: 7eup:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 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:61.5 occ:1.00 OE1 A:GLU70 2.1 41.9 1.0 NE2 A:HIS66 2.3 38.9 1.0 NE2 A:HIS109 2.3 33.7 1.0 N01 A:JCX202 2.4 41.8 1.0 NE2 A:HIS64 2.4 34.6 1.0 O12 A:JCX202 2.6 32.5 1.0 CD2 A:HIS64 3.0 28.9 1.0 C02 A:JCX202 3.1 46.2 1.0 C11 A:JCX202 3.2 49.4 1.0 CE1 A:HIS109 3.2 31.1 1.0 CD A:GLU70 3.2 40.7 1.0 CD2 A:HIS66 3.2 33.0 1.0 CE1 A:HIS66 3.2 37.7 1.0 CD2 A:HIS109 3.3 31.9 1.0 CE1 A:HIS64 3.6 35.6 1.0 OE2 A:GLU70 3.6 45.6 1.0 OH A:TYR72 4.2 31.7 1.0 ND1 A:HIS109 4.3 28.0 1.0 O13 A:JCX202 4.3 35.6 1.0 CG A:HIS64 4.3 35.4 1.0 ND1 A:HIS66 4.3 39.7 1.0 CG A:HIS66 4.3 38.1 1.0 CG A:HIS109 4.4 33.1 1.0 CG A:GLU70 4.5 30.2 1.0 C03 A:JCX202 4.5 49.9 1.0 ND1 A:HIS64 4.5 31.6 1.0 CE1 A:HIS27 4.7 35.3 1.0 CB A:GLU70 4.7 28.1 1.0 CZ A:TYR72 5.0 31.7 1.0

Iron binding site 2 out of 2 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 B:Fe201 b:38.1 occ:1.00 OE1 B:GLU70 2.1 32.3 1.0 NE2 B:HIS66 2.2 36.9 1.0 NE2 B:HIS64 2.2 39.1 1.0 N01 B:JCX202 2.3 44.3 1.0 O13 B:JCX202 2.4 37.2 1.0 NE2 B:HIS109 2.6 33.4 1.0 C02 B:JCX202 2.8 47.1 1.0 CD B:GLU70 2.9 31.4 1.0 C11 B:JCX202 2.9 37.4 1.0 OE2 B:GLU70 3.0 35.0 1.0 CD2 B:HIS66 3.0 27.6 1.0 CD2 B:HIS64 3.1 38.2 1.0 CE1 B:HIS66 3.2 35.9 1.0 CE1 B:HIS64 3.3 38.1 1.0 CE1 B:HIS109 3.3 36.6 1.0 CD2 B:HIS109 3.6 31.1 1.0 OH B:TYR72 4.0 35.1 1.0 O12 B:JCX202 4.1 32.7 1.0 CG B:HIS66 4.2 32.5 1.0 CG B:HIS64 4.3 45.6 1.0 CG B:GLU70 4.3 27.1 1.0 C03 B:JCX202 4.3 47.1 1.0 ND1 B:HIS66 4.3 36.2 1.0 ND1 B:HIS64 4.3 46.1 1.0 ND1 B:HIS109 4.5 35.6 1.0 CG B:HIS109 4.7 32.2 1.0 CB B:GLU70 4.7 26.7 1.0 CE1 B:TYR72 4.8 35.9 1.0 CZ B:TYR72 4.8 32.5 1.0 C04 B:JCX202 4.8 49.0 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