Iron in PDB 6o6m: The Structure of Egtb (Cabther)

The structure of The Structure of Egtb (Cabther), PDB code: 6o6m was solved by S.Irani, Y.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.86 / 2.51
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	85.294, 137.315, 85.391, 90.00, 92.43, 90.00
R / Rfree (%)	18.5 / 22.6

The binding sites of Iron atom in the The Structure of Egtb (Cabther) (pdb code 6o6m). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the The Structure of Egtb (Cabther), PDB code: 6o6m:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the The Structure of Egtb (Cabther)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The Structure of Egtb (Cabther) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:22.4 occ:1.00 NE2 A:HIS153 2.2 18.6 1.0 NE2 A:HIS62 2.3 18.8 1.0 O A:HOH714 2.3 27.4 1.0 NE2 A:HIS157 2.4 15.4 1.0 O A:HOH718 2.4 23.7 1.0 O A:HOH727 2.8 15.1 1.0 CE1 A:HIS153 2.9 12.5 1.0 CE1 A:HIS62 3.2 14.0 1.0 CE1 A:HIS157 3.2 11.0 1.0 CD2 A:HIS153 3.3 12.3 1.0 CD2 A:HIS62 3.4 12.4 1.0 CD2 A:HIS157 3.5 10.9 1.0 OG A:SER92 4.0 21.7 1.0 ND1 A:HIS153 4.1 14.4 1.0 ND1 A:HIS62 4.3 13.2 1.0 CB A:SER92 4.3 16.9 1.0 CG A:HIS153 4.4 14.0 1.0 ND1 A:HIS157 4.4 10.6 1.0 CG A:HIS62 4.4 12.4 1.0 CG A:HIS157 4.5 9.7 1.0 CE2 A:TYR93 4.9 17.7 1.0

Iron binding site 2 out of 4 in the The Structure of Egtb (Cabther)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of The Structure of Egtb (Cabther) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:14.7 occ:1.00 NE2 B:HIS153 2.1 21.2 1.0 O B:HOH716 2.1 24.5 1.0 O B:HOH668 2.2 25.9 1.0 NE2 B:HIS157 2.2 22.1 1.0 NE2 B:HIS62 2.3 17.9 1.0 O B:HOH718 2.7 11.6 1.0 CE1 B:HIS153 2.9 10.2 1.0 CE1 B:HIS157 3.2 10.7 1.0 CD2 B:HIS157 3.2 9.4 1.0 CD2 B:HIS62 3.2 10.2 1.0 CD2 B:HIS153 3.2 10.5 1.0 CE1 B:HIS62 3.3 10.8 1.0 O B:HOH635 3.7 13.4 1.0 ND1 B:HIS153 4.1 12.4 1.0 OG B:SER92 4.1 17.0 1.0 ND1 B:HIS157 4.3 9.1 1.0 CG B:HIS153 4.3 10.3 1.0 CG B:HIS157 4.3 10.5 1.0 CB B:SER92 4.3 18.7 1.0 CG B:HIS62 4.4 9.9 1.0 ND1 B:HIS62 4.4 10.6 1.0

Iron binding site 3 out of 4 in the The Structure of Egtb (Cabther)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of The Structure of Egtb (Cabther) within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe501 b:19.9 occ:1.00 NE2 C:HIS157 2.2 20.8 1.0 NE2 C:HIS153 2.2 23.3 1.0 O C:HOH647 2.2 24.8 1.0 NE2 C:HIS62 2.3 20.9 1.0 O C:HOH714 2.8 19.0 1.0 CE1 C:HIS153 2.9 15.8 1.0 CE1 C:HIS157 3.0 12.4 1.0 CD2 C:HIS62 3.2 9.9 1.0 CD2 C:HIS157 3.2 8.9 1.0 CD2 C:HIS153 3.3 11.0 1.0 CE1 C:HIS62 3.4 14.2 1.0 O C:HOH717 3.4 26.0 1.0 OG C:SER92 4.0 15.6 1.0 ND1 C:HIS153 4.1 12.1 1.0 ND1 C:HIS157 4.2 8.6 1.0 CB C:SER92 4.3 17.2 1.0 O C:HOH602 4.3 19.0 1.0 CG C:HIS157 4.3 8.6 1.0 CG C:HIS153 4.3 12.5 1.0 CG C:HIS62 4.4 9.7 1.0 ND1 C:HIS62 4.4 11.3 1.0 CE2 C:TYR93 4.9 18.9 1.0

Iron binding site 4 out of 4 in the The Structure of Egtb (Cabther)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of The Structure of Egtb (Cabther) within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe501 b:21.9 occ:1.00 O D:HOH663 2.2 24.6 1.0 NE2 D:HIS157 2.2 18.2 1.0 NE2 D:HIS62 2.4 16.6 1.0 NE2 D:HIS153 2.5 14.5 1.0 O D:HOH704 2.7 22.5 1.0 CE1 D:HIS157 3.0 18.1 1.0 O D:HOH703 3.0 27.1 1.0 CD2 D:HIS62 3.3 12.4 1.0 CD2 D:HIS157 3.3 11.3 1.0 CE1 D:HIS153 3.4 15.9 1.0 CE1 D:HIS62 3.4 13.8 1.0 CD2 D:HIS153 3.5 12.6 1.0 O D:HOH613 3.9 24.1 1.0 OG D:SER92 4.1 27.1 1.0 ND1 D:HIS157 4.2 10.4 1.0 CB D:SER92 4.3 25.2 1.0 CG D:HIS157 4.3 11.1 1.0 CG D:HIS62 4.4 13.1 1.0 ND1 D:HIS62 4.4 13.1 1.0 ND1 D:HIS153 4.5 16.4 1.0 CG D:HIS153 4.6 15.4 1.0 CE2 D:TYR93 4.9 26.1 1.0

N.Naowarojna, S.Irani, R.Cheng, W.Hu, L.Zhang, X.Li, J.Chen, Y.Zhang, P.Liu. Crystal Structure of the Ergothioneine Sulfoxide Synthase From Candidatus Chloracidobacterium Thermophilum and Structure-Guided Engineering to Modulate Its Substrate Selectivity Acs Catalysis 2019.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.9B02054