Iron in PDB 7f6x: 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: 7f6x 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)	28.14 / 2.16
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	66.909, 66.909, 117.036, 90, 90, 120
R / Rfree (%)	17.2 / 21.4

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 7f6x). 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: 7f6x:
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:Fe202 b:79.0 occ:1.00 OE1 A:GLU70 2.0 38.2 1.0 NE2 A:HIS66 2.2 41.9 1.0 NE2 A:HIS109 2.6 21.5 1.0 NE2 A:HIS64 2.6 34.9 1.0 O A:HOH305 2.7 24.1 1.0 CD2 A:HIS64 2.9 28.7 1.0 CD2 A:HIS66 3.0 34.7 1.0 CD A:GLU70 3.0 35.6 1.0 CE1 A:HIS66 3.1 39.3 1.0 CE1 A:HIS109 3.3 21.6 1.0 OE2 A:GLU70 3.4 37.0 1.0 CD2 A:HIS109 3.7 21.3 1.0 CE1 A:HIS64 3.9 31.5 1.0 CG A:HIS66 4.1 33.8 1.0 ND1 A:HIS66 4.1 41.7 1.0 CG A:HIS64 4.3 31.9 1.0 CG A:GLU70 4.3 29.3 1.0 ND1 A:HIS109 4.4 21.6 1.0 OH A:TYR72 4.6 25.1 1.0 CB A:GLU70 4.6 23.2 1.0 CG A:HIS109 4.6 22.1 1.0 ND1 A:HIS64 4.7 31.0 1.0 O A:HOH345 5.0 21.8 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:Fe202 b:32.8 occ:1.00 NE2 B:HIS109 2.0 18.2 1.0 O2 B:GOA201 2.1 35.5 1.0 OE1 B:GLU70 2.1 26.3 1.0 O11 B:GOA201 2.3 40.3 1.0 NE2 B:HIS64 2.3 37.5 1.0 NE2 B:HIS66 2.3 28.8 1.0 CE1 B:HIS109 3.0 20.4 1.0 CD B:GLU70 3.0 25.1 1.0 CD2 B:HIS66 3.0 25.0 1.0 C1 B:GOA201 3.1 43.8 1.0 CD2 B:HIS109 3.1 19.4 1.0 C2 B:GOA201 3.1 41.3 1.0 CE1 B:HIS64 3.2 36.3 1.0 CD2 B:HIS64 3.2 34.4 1.0 OE2 B:GLU70 3.3 26.5 1.0 CE1 B:HIS66 3.5 27.8 1.0 OH B:TYR72 4.0 32.8 1.0 ND1 B:HIS109 4.1 19.1 1.0 CG B:HIS109 4.2 20.3 1.0 ND1 B:HIS64 4.2 42.5 1.0 O12 B:GOA201 4.2 44.0 1.0 CG B:HIS64 4.3 38.1 1.0 CG B:HIS66 4.3 28.2 1.0 CG B:GLU70 4.4 22.3 1.0 ND1 B:HIS66 4.5 28.2 1.0 CZ B:TYR72 4.6 28.4 1.0 CB B:GLU70 4.7 21.4 1.0 CE1 B:TYR72 4.7 26.9 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-Mediatedlewis-Acid-Dependent Epimerization and Retro-Aldol Reactions. Acs Catalysis V. 12 1945 2022.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.1C04790