Iron in PDB 6hsd: Crystal Structure of the Oxidized Form of the Transcription Regulator Rsrr

The structure of Crystal Structure of the Oxidized Form of the Transcription Regulator Rsrr, PDB code: 6hsd was solved by A.Volbeda, J.C.Fontecilla-Camps, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.26 / 1.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	36.290, 94.510, 99.940, 90.00, 93.24, 90.00
R / Rfree (%)	14 / 19

The structure of Crystal Structure of the Oxidized Form of the Transcription Regulator Rsrr also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Iron atom in the Crystal Structure of the Oxidized Form of the Transcription Regulator Rsrr (pdb code 6hsd). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 8 binding sites of Iron where determined in the Crystal Structure of the Oxidized Form of the Transcription Regulator Rsrr, PDB code: 6hsd:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iron binding site 1 out of 8 in the Crystal Structure of the Oxidized Form of the Transcription Regulator Rsrr


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of the Oxidized Form of the Transcription Regulator Rsrr within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:22.1 occ:1.00 FE1 A:FES201 0.0 22.1 1.0 OE2 A:GLU8 2.0 23.5 1.0 S2 A:FES201 2.2 22.5 1.0 S1 A:FES201 2.2 21.9 1.0 SG C:CYS90 2.3 22.8 1.0 FE2 A:FES201 2.7 21.2 1.0 CD A:GLU8 3.1 24.3 1.0 CB C:CYS90 3.4 24.8 1.0 CG A:GLU8 3.6 22.1 1.0 CA C:CYS90 3.8 23.2 1.0 N C:GLU92 3.8 24.0 1.0 OE1 A:GLU8 4.1 25.1 1.0 N C:THR91 4.1 21.9 1.0 CA C:GLU92 4.2 22.7 1.0 NE2 A:HIS12 4.2 21.0 1.0 N C:ILE93 4.2 21.9 1.0 C C:CYS90 4.3 23.2 1.0 CB C:CYS110 4.4 21.8 1.0 SG C:CYS110 4.6 21.4 1.0 CG1 C:ILE93 4.6 19.5 1.0 O C:HOH374 4.6 25.2 1.0 CB C:ALA113 4.7 23.0 1.0 C C:GLU92 4.7 23.5 1.0 CD2 A:HIS12 4.8 20.3 1.0 CE2 C:PHE88 4.8 21.8 1.0 C C:THR91 4.8 22.3 1.0 CZ C:PHE88 4.9 23.1 1.0 CB A:GLU8 4.9 21.1 1.0

Iron binding site 2 out of 8 in the Crystal Structure of the Oxidized Form of the Transcription Regulator Rsrr


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of the Oxidized Form of the Transcription Regulator Rsrr within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:21.2 occ:1.00 FE2 A:FES201 0.0 21.2 1.0 NE2 A:HIS12 2.1 21.0 1.0 S1 A:FES201 2.2 21.9 1.0 S2 A:FES201 2.3 22.5 1.0 SG C:CYS110 2.3 21.4 1.0 FE1 A:FES201 2.7 22.1 1.0 CE1 A:HIS12 3.0 21.7 1.0 CB C:CYS110 3.1 21.8 1.0 CD2 A:HIS12 3.1 20.3 1.0 CB C:ILE112 4.1 24.3 1.0 ND1 A:HIS12 4.1 20.6 1.0 OE2 A:GLU8 4.2 23.5 1.0 CG A:HIS12 4.2 21.1 1.0 CD1 C:ILE112 4.4 23.4 1.0 SG C:CYS90 4.5 22.8 1.0 CA C:CYS110 4.6 21.4 1.0 N C:ALA113 4.6 21.9 1.0 CG2 C:ILE112 4.7 24.6 1.0 CG A:GLU8 4.7 22.1 1.0 CB C:ARG94 4.7 21.8 1.0 CG1 C:ILE112 4.7 27.1 1.0 CG1 C:ILE93 4.8 19.5 1.0 N C:ARG94 4.9 20.3 1.0 CD A:GLU8 4.9 24.3 1.0 CD C:ARG94 4.9 21.9 1.0 CA C:ILE112 5.0 21.4 1.0 N C:ILE112 5.0 21.1 1.0

Iron binding site 3 out of 8 in the Crystal Structure of the Oxidized Form of the Transcription Regulator Rsrr


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of the Oxidized Form of the Transcription Regulator Rsrr within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:27.5 occ:1.00 FE1 B:FES201 0.0 27.5 1.0 OE2 B:GLU8 2.0 29.8 1.0 S1 B:FES201 2.2 27.6 1.0 S2 B:FES201 2.2 27.3 1.0 SG D:CYS90 2.3 27.5 1.0 FE2 B:FES201 2.7 26.3 1.0 CD B:GLU8 3.1 30.1 1.0 CB D:CYS90 3.4 28.5 1.0 CG B:GLU8 3.6 25.5 1.0 CA D:CYS90 3.8 29.1 1.0 N D:GLU92 3.8 27.3 1.0 N D:THR91 4.0 27.1 1.0 OE1 B:GLU8 4.2 31.9 1.0 NE2 B:HIS12 4.2 27.9 1.0 N D:ILE93 4.2 26.5 1.0 CA D:GLU92 4.2 26.6 1.0 C D:CYS90 4.2 28.2 1.0 CB D:CYS110 4.4 24.2 1.0 SG D:CYS110 4.6 26.9 1.0 CG1 D:ILE93 4.7 36.3 1.0 O D:HOH343 4.7 29.0 1.0 C D:THR91 4.8 28.9 1.0 C D:GLU92 4.8 26.3 1.0 CD2 B:HIS12 4.8 27.6 1.0 CB D:ALA113 4.8 26.8 1.0 CZ D:PHE88 4.9 31.0 1.0 CB B:GLU8 5.0 24.8 1.0

Iron binding site 4 out of 8 in the Crystal Structure of the Oxidized Form of the Transcription Regulator Rsrr


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of the Oxidized Form of the Transcription Regulator Rsrr within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:26.3 occ:1.00 FE2 B:FES201 0.0 26.3 1.0 NE2 B:HIS12 2.1 27.9 1.0 S1 B:FES201 2.2 27.6 1.0 S2 B:FES201 2.2 27.3 1.0 SG D:CYS110 2.3 26.9 1.0 FE1 B:FES201 2.7 27.5 1.0 CE1 B:HIS12 3.0 33.5 1.0 CB D:CYS110 3.1 24.2 1.0 CD2 B:HIS12 3.1 27.6 1.0 ND1 B:HIS12 4.1 29.2 1.0 CB D:ILE112 4.1 29.3 1.0 OE2 B:GLU8 4.2 29.8 1.0 CG B:HIS12 4.2 28.7 1.0 SG D:CYS90 4.5 27.5 1.0 CD1 D:ILE112 4.5 31.4 1.0 CA D:CYS110 4.5 25.4 1.0 N D:ALA113 4.7 25.8 1.0 CG2 D:ILE112 4.7 30.7 1.0 CG B:GLU8 4.7 25.5 1.0 CG1 D:ILE93 4.7 36.3 1.0 CG1 D:ILE112 4.8 31.3 1.0 N D:ILE112 5.0 26.3 1.0 CD B:GLU8 5.0 30.1 1.0

Iron binding site 5 out of 8 in the Crystal Structure of the Oxidized Form of the Transcription Regulator Rsrr


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Crystal Structure of the Oxidized Form of the Transcription Regulator Rsrr within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe201 b:28.8 occ:1.00 FE1 C:FES201 0.0 28.8 1.0 OE2 C:GLU8 2.0 29.4 1.0 S2 C:FES201 2.2 29.9 1.0 S1 C:FES201 2.2 28.3 1.0 SG A:CYS90 2.3 29.1 1.0 FE2 C:FES201 2.7 28.1 1.0 CD C:GLU8 3.1 34.3 1.0 CB A:CYS90 3.4 30.1 1.0 CG C:GLU8 3.6 29.6 1.0 N A:GLU92 3.8 30.0 1.0 CA A:CYS90 3.8 29.0 1.0 N A:THR91 4.1 31.5 1.0 OE1 C:GLU8 4.1 37.0 1.0 NE2 C:HIS12 4.2 29.5 1.0 N A:ILE93 4.2 30.2 1.0 CA A:GLU92 4.2 30.5 1.0 C A:CYS90 4.3 31.8 1.0 CB A:CYS110 4.4 31.9 1.0 SG A:CYS110 4.6 30.6 1.0 CG1 A:ILE93 4.6 30.0 1.0 O A:HOH389 4.7 32.6 1.0 C A:GLU92 4.7 31.7 1.0 CB A:ALA113 4.8 26.9 1.0 C A:THR91 4.8 32.1 1.0 CD2 C:HIS12 4.8 29.4 1.0 CZ A:PHE88 4.9 28.0 1.0

Iron binding site 6 out of 8 in the Crystal Structure of the Oxidized Form of the Transcription Regulator Rsrr


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Crystal Structure of the Oxidized Form of the Transcription Regulator Rsrr within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe201 b:28.1 occ:1.00 FE2 C:FES201 0.0 28.1 1.0 NE2 C:HIS12 2.1 29.5 1.0 S1 C:FES201 2.2 28.3 1.0 S2 C:FES201 2.2 29.9 1.0 SG A:CYS110 2.3 30.6 1.0 FE1 C:FES201 2.7 28.8 1.0 CE1 C:HIS12 3.0 32.3 1.0 CB A:CYS110 3.1 31.9 1.0 CD2 C:HIS12 3.2 29.4 1.0 CB A:ILE112 4.1 28.1 1.0 ND1 C:HIS12 4.1 31.4 1.0 OE2 C:GLU8 4.1 29.4 1.0 CG C:HIS12 4.2 28.3 1.0 CD1 A:ILE112 4.4 33.7 1.0 SG A:CYS90 4.5 29.1 1.0 CA A:CYS110 4.6 30.7 1.0 CG2 A:ILE112 4.6 31.3 1.0 N A:ALA113 4.6 27.0 1.0 CG C:GLU8 4.7 29.6 1.0 CG1 A:ILE93 4.7 30.0 1.0 CG1 A:ILE112 4.7 32.3 1.0 N A:ILE112 4.9 28.4 1.0 CD C:GLU8 4.9 34.3 1.0 CB A:ARG94 4.9 31.8 1.0 CD A:ARG94 4.9 31.8 1.0 CA A:ILE112 4.9 27.8 1.0

Iron binding site 7 out of 8 in the Crystal Structure of the Oxidized Form of the Transcription Regulator Rsrr


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Crystal Structure of the Oxidized Form of the Transcription Regulator Rsrr within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe201 b:34.3 occ:1.00 FE1 D:FES201 0.0 34.3 1.0 OE2 D:GLU8 2.1 38.4 1.0 S1 D:FES201 2.2 34.0 1.0 S2 D:FES201 2.2 36.4 1.0 SG B:CYS90 2.3 36.8 1.0 FE2 D:FES201 2.7 35.4 1.0 CD D:GLU8 3.1 33.4 1.0 CB B:CYS90 3.4 34.3 1.0 CG D:GLU8 3.6 33.8 1.0 CA B:CYS90 3.7 34.3 1.0 N B:GLU92 3.8 37.3 1.0 N B:THR91 4.0 35.5 1.0 NE2 D:HIS12 4.1 41.9 1.0 C B:CYS90 4.2 34.4 1.0 OE1 D:GLU8 4.2 34.5 1.0 CA B:GLU92 4.2 39.2 1.0 N B:ILE93 4.3 37.0 1.0 CB B:CYS110 4.4 42.9 1.0 SG B:CYS110 4.6 37.9 1.0 CG1 B:ILE93 4.6 41.6 1.0 CB B:ALA113 4.7 36.0 1.0 CD2 D:HIS12 4.7 41.5 1.0 O B:HOH343 4.8 42.1 1.0 C B:THR91 4.8 36.7 1.0 C B:GLU92 4.8 36.5 1.0 CZ B:PHE88 4.9 36.7 1.0 CB D:GLU8 5.0 33.1 1.0 CA B:THR91 5.0 34.3 1.0

Iron binding site 8 out of 8 in the Crystal Structure of the Oxidized Form of the Transcription Regulator Rsrr


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Crystal Structure of the Oxidized Form of the Transcription Regulator Rsrr within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe201 b:35.4 occ:1.00 FE2 D:FES201 0.0 35.4 1.0 NE2 D:HIS12 2.0 41.9 1.0 S1 D:FES201 2.2 34.0 1.0 S2 D:FES201 2.2 36.4 1.0 SG B:CYS110 2.3 37.9 1.0 FE1 D:FES201 2.7 34.3 1.0 CE1 D:HIS12 2.9 46.3 1.0 CD2 D:HIS12 3.1 41.5 1.0 CB B:CYS110 3.1 42.9 1.0 ND1 D:HIS12 4.1 40.2 1.0 CB B:ILE112 4.2 40.9 1.0 CG D:HIS12 4.2 41.5 1.0 OE2 D:GLU8 4.3 38.4 1.0 SG B:CYS90 4.5 36.8 1.0 CD1 B:ILE112 4.5 46.4 1.0 CA B:CYS110 4.6 41.3 1.0 N B:ALA113 4.6 36.9 1.0 CG2 B:ILE112 4.7 43.1 1.0 CG D:GLU8 4.8 33.8 1.0 CG1 B:ILE93 4.8 41.6 1.0 CG1 B:ILE112 4.8 47.3 1.0 CD B:ARG94 4.9 44.9 1.0 CB B:ARG94 5.0 41.1 1.0 N B:ILE112 5.0 41.8 1.0

A.Volbeda, M.T.P.Martinez, J.C.Crack, P.Amara, O.Gigarel, J.T.Munnoch, M.I.Hutchings, C.Darnault, N.E.Le Brun, J.C.Fontecilla-Camps. Crystal Structure of the Transcription Regulator Rsrr Reveals A [2FE-2S] Cluster Coordinated By Cys, Glu, and His Residues. J. Am. Chem. Soc. V. 141 2367 2019.
ISSN: ESSN 1520-5126
PubMed: 30657661
DOI: 10.1021/JACS.8B10823