Iron in PDB 6qki: Native Structure of Egtb From Chloracidobacterium Thermophilum, A Type II Sulfoxide Synthase

The structure of Native Structure of Egtb From Chloracidobacterium Thermophilum, A Type II Sulfoxide Synthase, PDB code: 6qki was solved by A.R.Stampfli, B.N.Badri, T.Schirmer, F.P.Seebeck, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.04
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	84.969, 127.460, 89.540, 90.00, 113.00, 90.00
R / Rfree (%)	20.9 / 24.7

The binding sites of Iron atom in the Native Structure of Egtb From Chloracidobacterium Thermophilum, A Type II Sulfoxide Synthase (pdb code 6qki). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Native Structure of Egtb From Chloracidobacterium Thermophilum, A Type II Sulfoxide Synthase, PDB code: 6qki:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Native Structure of Egtb From Chloracidobacterium Thermophilum, A Type II Sulfoxide Synthase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Native Structure of Egtb From Chloracidobacterium Thermophilum, A Type II Sulfoxide Synthase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:22.9 occ:1.00 O A:HOH659 1.9 29.3 1.0 NE2 A:HIS153 2.1 25.5 1.0 O A:HOH680 2.1 28.0 1.0 NE2 A:HIS62 2.1 21.9 1.0 O A:HOH686 2.1 25.8 1.0 NE2 A:HIS157 2.2 21.1 1.0 CD2 A:HIS62 3.0 22.8 1.0 CE1 A:HIS153 3.0 26.4 1.0 CE1 A:HIS157 3.1 20.5 1.0 CD2 A:HIS153 3.1 22.4 1.0 CE1 A:HIS62 3.1 23.9 1.0 CD2 A:HIS157 3.2 20.3 1.0 CG A:HIS62 4.1 23.1 1.0 ND1 A:HIS153 4.1 27.8 1.0 ND1 A:HIS157 4.2 21.4 1.0 CG A:HIS153 4.2 23.6 1.0 ND1 A:HIS62 4.2 26.1 1.0 CG A:HIS157 4.2 19.3 1.0 OG A:SER92 4.4 54.4 1.0

Iron binding site 2 out of 4 in the Native Structure of Egtb From Chloracidobacterium Thermophilum, A Type II Sulfoxide Synthase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Native Structure of Egtb From Chloracidobacterium Thermophilum, A Type II Sulfoxide Synthase within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:30.2 occ:1.00 O B:HOH636 1.7 39.6 1.0 NE2 B:HIS153 2.0 25.9 1.0 NE2 B:HIS157 2.1 24.6 1.0 NE2 B:HIS62 2.1 29.6 1.0 O B:HOH649 2.2 29.7 1.0 O B:HOH660 2.2 36.3 1.0 CD2 B:HIS62 3.0 26.3 1.0 CE1 B:HIS153 3.0 24.4 1.0 CD2 B:HIS153 3.1 24.2 1.0 CE1 B:HIS157 3.1 23.1 1.0 CD2 B:HIS157 3.1 24.1 1.0 CE1 B:HIS62 3.2 30.3 1.0 ND1 B:HIS153 4.1 24.2 1.0 CG B:HIS153 4.2 24.6 1.0 ND1 B:HIS157 4.2 24.3 1.0 CG B:HIS62 4.2 26.7 1.0 CG B:HIS157 4.2 24.4 1.0 ND1 B:HIS62 4.3 28.2 1.0 CB B:SER92 4.8 73.6 1.0 OG B:SER92 4.9 68.8 1.0

Iron binding site 3 out of 4 in the Native Structure of Egtb From Chloracidobacterium Thermophilum, A Type II Sulfoxide Synthase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Native Structure of Egtb From Chloracidobacterium Thermophilum, A Type II Sulfoxide Synthase within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe501 b:27.4 occ:1.00 O C:HOH620 2.0 32.5 1.0 O C:HOH623 2.0 28.7 1.0 NE2 C:HIS153 2.1 31.0 1.0 NE2 C:HIS62 2.1 30.8 1.0 NE2 C:HIS157 2.2 25.9 1.0 O C:HOH624 2.2 33.3 1.0 CD2 C:HIS62 3.0 28.9 1.0 CE1 C:HIS153 3.0 31.8 1.0 CE1 C:HIS157 3.1 27.0 1.0 CD2 C:HIS153 3.1 27.8 1.0 CE1 C:HIS62 3.2 32.7 1.0 CD2 C:HIS157 3.2 26.1 1.0 CG C:HIS62 4.2 27.6 1.0 ND1 C:HIS153 4.2 28.4 1.0 ND1 C:HIS157 4.2 25.2 1.0 ND1 C:HIS62 4.2 31.3 1.0 CG C:HIS153 4.3 26.8 1.0 CG C:HIS157 4.3 24.5 1.0 OG C:SER92 4.4 76.2 1.0

Iron binding site 4 out of 4 in the Native Structure of Egtb From Chloracidobacterium Thermophilum, A Type II Sulfoxide Synthase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Native Structure of Egtb From Chloracidobacterium Thermophilum, A Type II Sulfoxide Synthase within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe501 b:27.3 occ:1.00 O D:HOH624 2.0 28.8 1.0 O D:HOH625 2.0 30.8 1.0 NE2 D:HIS153 2.0 31.8 1.0 NE2 D:HIS62 2.1 26.0 1.0 O D:HOH626 2.2 25.3 1.0 NE2 D:HIS157 2.2 22.9 1.0 CD2 D:HIS62 3.0 25.9 1.0 CE1 D:HIS153 3.0 28.8 1.0 CD2 D:HIS153 3.0 29.7 1.0 CE1 D:HIS157 3.1 23.6 1.0 CD2 D:HIS157 3.2 24.8 1.0 CE1 D:HIS62 3.2 26.3 1.0 ND1 D:HIS153 4.1 28.5 1.0 CG D:HIS153 4.1 28.5 1.0 CG D:HIS62 4.2 27.3 1.0 ND1 D:HIS157 4.2 22.2 1.0 ND1 D:HIS62 4.3 28.4 1.0 CG D:HIS157 4.3 24.2 1.0 OG D:SER92 4.5 53.8 1.0

A.R.Stampfli, K.V.Goncharenko, M.Meury, B.N.Dubey, T.Schirmer, F.P.Seebeck. An Alternative Active Site Architecture For O2ACTIVATION in the Ergothioneine Biosynthetic Egtb From Chloracidobacterium Thermophilum. J.Am.Chem.Soc. V. 141 5275 2019.
ISSN: ESSN 1520-5126
PubMed: 30883103
DOI: 10.1021/JACS.8B13023