Iron in PDB 6wyu: Crystallographic Trimer of Metal-Free TRICYT2

The structure of Crystallographic Trimer of Metal-Free TRICYT2, PDB code: 6wyu was solved by F.A.Tezcan, A.Kakkis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.25 / 1.76
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.258, 79.753, 50.785, 90.00, 105.06, 90.00
R / Rfree (%)	17 / 19.1

The binding sites of Iron atom in the Crystallographic Trimer of Metal-Free TRICYT2 (pdb code 6wyu). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 3 binding sites of Iron where determined in the Crystallographic Trimer of Metal-Free TRICYT2, PDB code: 6wyu:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in the Crystallographic Trimer of Metal-Free TRICYT2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystallographic Trimer of Metal-Free TRICYT2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:20.1 occ:1.00 FE A:HEC201 0.0 20.1 1.0 ND A:HEC201 2.0 19.2 1.0 NB A:HEC201 2.0 19.2 1.0 NC A:HEC201 2.0 20.2 1.0 NA A:HEC201 2.1 22.1 1.0 NE2 A:HIS102 2.1 15.5 1.0 SD A:MET7 2.3 20.0 1.0 C4B A:HEC201 3.0 20.9 1.0 C1D A:HEC201 3.0 22.1 1.0 C4D A:HEC201 3.0 22.0 1.0 C1C A:HEC201 3.1 17.5 1.0 C1B A:HEC201 3.1 22.7 1.0 CD2 A:HIS102 3.1 21.0 1.0 CE1 A:HIS102 3.1 23.2 1.0 C4C A:HEC201 3.1 20.3 1.0 C1A A:HEC201 3.1 21.9 1.0 C4A A:HEC201 3.1 19.0 1.0 CE A:MET7 3.3 22.1 1.0 CG A:MET7 3.4 21.5 1.0 CHC A:HEC201 3.4 21.3 1.0 CHA A:HEC201 3.4 22.2 1.0 CHD A:HEC201 3.4 24.2 1.0 CHB A:HEC201 3.5 21.8 1.0 ND1 A:HIS102 4.2 22.5 1.0 CB A:MET7 4.2 21.1 1.0 CG A:HIS102 4.2 24.0 1.0 C2D A:HEC201 4.2 19.6 1.0 C3D A:HEC201 4.2 23.1 1.0 C3B A:HEC201 4.2 16.2 1.0 C2B A:HEC201 4.3 18.8 1.0 C2C A:HEC201 4.3 18.4 1.0 C3C A:HEC201 4.3 16.9 1.0 C2A A:HEC201 4.3 19.0 1.0 C3A A:HEC201 4.3 21.2 1.0 H32 A:MPD203 5.0 53.3 1.0 CA A:MET7 5.0 18.5 1.0

Iron binding site 2 out of 3 in the Crystallographic Trimer of Metal-Free TRICYT2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystallographic Trimer of Metal-Free TRICYT2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:18.5 occ:1.00 FE B:HEC201 0.0 18.5 1.0 NA B:HEC201 2.0 15.4 1.0 NB B:HEC201 2.0 17.5 1.0 ND B:HEC201 2.0 17.6 1.0 NC B:HEC201 2.0 14.2 1.0 NE2 B:HIS102 2.1 23.9 1.0 SD B:MET7 2.4 19.9 1.0 C4B B:HEC201 3.0 18.2 1.0 C1A B:HEC201 3.0 18.2 1.0 C4D B:HEC201 3.0 20.1 1.0 C4A B:HEC201 3.0 20.0 1.0 CE1 B:HIS102 3.1 24.0 1.0 C1C B:HEC201 3.1 19.2 1.0 C4C B:HEC201 3.1 21.0 1.0 C1B B:HEC201 3.1 23.4 1.0 C1D B:HEC201 3.1 23.5 1.0 CD2 B:HIS102 3.1 19.6 1.0 CHC B:HEC201 3.4 15.3 1.0 CHA B:HEC201 3.4 18.9 1.0 CE B:MET7 3.4 22.5 1.0 CHB B:HEC201 3.4 22.4 1.0 CHD B:HEC201 3.5 19.6 1.0 CG B:MET7 3.5 21.9 1.0 ND1 B:HIS102 4.2 21.6 1.0 CB B:MET7 4.2 18.0 1.0 CG B:HIS102 4.2 22.3 1.0 C3B B:HEC201 4.2 18.7 1.0 C2A B:HEC201 4.2 19.4 1.0 C3A B:HEC201 4.2 19.8 1.0 C2B B:HEC201 4.3 18.0 1.0 C3D B:HEC201 4.3 22.6 1.0 C2D B:HEC201 4.3 20.4 1.0 C2C B:HEC201 4.3 20.5 1.0 C3C B:HEC201 4.3 19.9 1.0

Iron binding site 3 out of 3 in the Crystallographic Trimer of Metal-Free TRICYT2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystallographic Trimer of Metal-Free TRICYT2 within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe201 b:30.1 occ:1.00 FE C:HEC201 0.0 30.1 1.0 NA C:HEC201 2.0 33.5 1.0 ND C:HEC201 2.0 32.2 1.0 NC C:HEC201 2.0 24.7 1.0 NB C:HEC201 2.1 28.1 1.0 NE2 C:HIS102 2.2 33.8 1.0 SD C:MET7 2.5 28.3 1.0 C1A C:HEC201 3.0 35.0 1.0 C4A C:HEC201 3.0 34.7 1.0 C4D C:HEC201 3.1 34.2 1.0 C1B C:HEC201 3.1 32.6 1.0 C4C C:HEC201 3.1 35.9 1.0 C1D C:HEC201 3.1 33.2 1.0 CD2 C:HIS102 3.1 37.2 1.0 C1C C:HEC201 3.1 29.6 1.0 C4B C:HEC201 3.1 32.3 1.0 CE1 C:HIS102 3.2 35.9 1.0 CHB C:HEC201 3.4 34.8 1.0 CHA C:HEC201 3.4 36.3 1.0 CHD C:HEC201 3.4 31.2 1.0 CHC C:HEC201 3.5 30.2 1.0 CE C:MET7 3.5 32.2 1.0 CG C:MET7 3.5 26.3 1.0 C2A C:HEC201 4.3 37.0 1.0 CG C:HIS102 4.3 39.2 1.0 C3A C:HEC201 4.3 34.8 1.0 CB C:MET7 4.3 30.9 1.0 C3D C:HEC201 4.3 35.2 1.0 C2B C:HEC201 4.3 27.7 1.0 C2D C:HEC201 4.3 34.9 1.0 C3C C:HEC201 4.3 27.5 1.0 C2C C:HEC201 4.3 26.6 1.0 C3B C:HEC201 4.3 26.2 1.0 ND1 C:HIS102 4.3 37.4 1.0

F.A.Tezcan, A.Kakkis, D.Gagnon, J.Esselborn, R.D.Britt. Metal-Templated Design of Chemically Switchable Protein Assemblies with High-Affinity Coordination Sites. Angew.Chem.Int.Ed.Engl. 2020.
ISSN: ESSN 1521-3773
PubMed: 32830423
DOI: 10.1002/ANIE.202009226