Iron in PDB 6hse: Structure of Dithionite-Reduced Rsrr in Spacegroup P2(1)

The structure of Structure of Dithionite-Reduced Rsrr in Spacegroup P2(1), PDB code: 6hse 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)	47.00 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	36.270, 94.110, 97.800, 90.00, 93.76, 90.00
R / Rfree (%)	22.9 / 26.1

The binding sites of Iron atom in the Structure of Dithionite-Reduced Rsrr in Spacegroup P2(1) (pdb code 6hse). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 8 binding sites of Iron where determined in the Structure of Dithionite-Reduced Rsrr in Spacegroup P2(1), PDB code: 6hse:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iron binding site 1 out of 8 in the Structure of Dithionite-Reduced Rsrr in Spacegroup P2(1)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Dithionite-Reduced Rsrr in Spacegroup P2(1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:39.9 occ:1.00 FE1 A:FES201 0.0 39.9 1.0 OE2 A:GLU8 2.1 39.3 1.0 S1 A:FES201 2.2 36.8 1.0 S2 A:FES201 2.2 38.6 1.0 SG C:CYS90 2.4 40.7 1.0 FE2 A:FES201 2.7 38.0 1.0 CD A:GLU8 3.2 38.0 1.0 CB C:CYS90 3.4 41.0 1.0 CG A:GLU8 3.7 35.7 1.0 CA C:CYS90 3.7 42.3 1.0 N C:GLU92 3.9 42.7 1.0 N C:THR91 4.0 40.8 1.0 NE2 A:HIS12 4.2 38.7 1.0 OE1 A:GLU8 4.2 38.0 1.0 C C:CYS90 4.2 42.0 1.0 CA C:GLU92 4.3 42.2 1.0 N C:ILE93 4.3 40.0 1.0 CB C:CYS110 4.5 41.9 1.0 CG1 C:ILE93 4.6 37.8 1.0 SG C:CYS110 4.6 40.5 1.0 CB C:ALA113 4.7 39.7 1.0 CE2 C:PHE88 4.7 39.0 1.0 CD2 A:HIS12 4.8 37.7 1.0 C C:GLU92 4.8 41.5 1.0 C C:THR91 4.9 43.0 1.0 O C:HOH311 4.9 39.4 1.0 CZ C:PHE88 4.9 38.8 1.0 N C:CYS90 5.0 43.1 1.0

Iron binding site 2 out of 8 in the Structure of Dithionite-Reduced Rsrr in Spacegroup P2(1)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Dithionite-Reduced Rsrr in Spacegroup P2(1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:38.0 occ:1.00 FE2 A:FES201 0.0 38.0 1.0 NE2 A:HIS12 2.0 38.7 1.0 S2 A:FES201 2.2 38.6 1.0 S1 A:FES201 2.2 36.8 1.0 SG C:CYS110 2.3 40.5 1.0 FE1 A:FES201 2.7 39.9 1.0 CE1 A:HIS12 2.8 39.2 1.0 CD2 A:HIS12 3.2 37.7 1.0 CB C:CYS110 3.2 41.9 1.0 ND1 A:HIS12 4.0 37.9 1.0 CG A:HIS12 4.2 37.9 1.0 CB C:ILE112 4.3 41.1 1.0 OE2 A:GLU8 4.3 39.3 1.0 CD1 C:ILE112 4.5 40.6 1.0 SG C:CYS90 4.5 40.7 1.0 N C:ALA113 4.6 39.2 1.0 CG1 C:ILE93 4.6 37.8 1.0 CA C:CYS110 4.7 42.7 1.0 CB C:ARG94 4.8 41.0 1.0 CG A:GLU8 4.8 35.7 1.0 CG2 C:ILE112 4.9 40.6 1.0 CG1 C:ILE112 4.9 41.1 1.0 N C:ARG94 5.0 39.0 1.0

Iron binding site 3 out of 8 in the Structure of Dithionite-Reduced Rsrr in Spacegroup P2(1)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of Dithionite-Reduced Rsrr in Spacegroup P2(1) within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe201 b:60.6 occ:1.00 FE1 C:FES201 0.0 60.6 1.0 OE2 C:GLU8 2.2 50.1 1.0 S1 C:FES201 2.2 56.5 1.0 S2 C:FES201 2.2 61.4 1.0 SG A:CYS90 2.4 60.7 1.0 FE2 C:FES201 2.7 59.7 1.0 CD C:GLU8 3.3 52.8 1.0 CB A:CYS90 3.4 59.1 1.0 CA A:CYS90 3.7 59.0 1.0 CG C:GLU8 3.8 50.4 1.0 N A:GLU92 3.8 62.9 1.0 N A:THR91 3.9 60.2 1.0 NE2 C:HIS12 4.2 52.9 1.0 C A:CYS90 4.2 60.9 1.0 CA A:GLU92 4.2 65.6 1.0 N A:ILE93 4.2 65.0 1.0 OE1 C:GLU8 4.3 55.4 1.0 SG A:CYS110 4.5 61.7 1.0 CB A:CYS110 4.5 63.4 1.0 CB A:ALA113 4.7 54.7 1.0 C A:THR91 4.8 62.3 1.0 CG1 A:ILE93 4.8 63.2 1.0 C A:GLU92 4.8 66.0 1.0 O A:HOH309 4.8 42.0 1.0 CD2 C:HIS12 4.8 52.2 1.0 CZ A:PHE88 4.9 54.7 1.0 CA A:THR91 4.9 61.1 1.0 CE2 A:PHE88 5.0 55.3 1.0

Iron binding site 4 out of 8 in the Structure of Dithionite-Reduced Rsrr in Spacegroup P2(1)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structure of Dithionite-Reduced Rsrr in Spacegroup P2(1) within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe201 b:59.7 occ:1.00 FE2 C:FES201 0.0 59.7 1.0 NE2 C:HIS12 2.1 52.9 1.0 S2 C:FES201 2.2 61.4 1.0 S1 C:FES201 2.2 56.5 1.0 SG A:CYS110 2.2 61.7 1.0 FE1 C:FES201 2.7 60.6 1.0 CE1 C:HIS12 2.9 52.0 1.0 CB A:CYS110 3.2 63.4 1.0 CD2 C:HIS12 3.3 52.2 1.0 CB A:ILE112 4.1 57.4 1.0 ND1 C:HIS12 4.1 52.2 1.0 OE2 C:GLU8 4.3 50.1 1.0 CG C:HIS12 4.3 50.9 1.0 CD1 A:ILE112 4.3 61.2 1.0 SG A:CYS90 4.6 60.7 1.0 N A:ALA113 4.6 54.4 1.0 CG1 A:ILE112 4.6 60.5 1.0 CA A:CYS110 4.6 65.3 1.0 CG2 A:ILE112 4.7 56.5 1.0 CG C:GLU8 4.8 50.4 1.0 CG1 A:ILE93 4.8 63.2 1.0 N A:ILE112 4.9 59.4 1.0 CA A:ILE112 4.9 57.2 1.0

Iron binding site 5 out of 8 in the Structure of Dithionite-Reduced Rsrr in Spacegroup P2(1)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Structure of Dithionite-Reduced Rsrr in Spacegroup P2(1) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:41.4 occ:1.00 FE1 B:FES201 0.0 41.4 1.0 OE2 B:GLU8 2.1 44.2 1.0 S2 B:FES201 2.2 39.2 1.0 S1 B:FES201 2.2 40.6 1.0 SG D:CYS90 2.3 41.9 1.0 FE2 B:FES201 2.8 41.9 1.0 CD B:GLU8 3.2 43.3 1.0 CB D:CYS90 3.4 42.7 1.0 CG B:GLU8 3.8 40.3 1.0 CA D:CYS90 3.8 42.8 1.0 N D:THR91 4.0 41.8 1.0 N D:GLU92 4.0 44.6 1.0 NE2 B:HIS12 4.3 43.1 1.0 C D:CYS90 4.3 42.4 1.0 OE1 B:GLU8 4.3 45.1 1.0 CB D:CYS110 4.4 41.3 1.0 N D:ILE93 4.4 45.2 1.0 CA D:GLU92 4.5 44.1 1.0 O D:HOH311 4.6 39.1 1.0 SG D:CYS110 4.6 42.2 1.0 CB D:ALA113 4.7 39.8 1.0 CG1 D:ILE93 4.7 49.5 1.0 CD2 B:HIS12 4.9 42.4 1.0 C D:THR91 4.9 43.9 1.0 CD1 D:ILE93 5.0 48.9 1.0

Iron binding site 6 out of 8 in the Structure of Dithionite-Reduced Rsrr in Spacegroup P2(1)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Structure of Dithionite-Reduced Rsrr in Spacegroup P2(1) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:41.9 occ:1.00 FE2 B:FES201 0.0 41.9 1.0 NE2 B:HIS12 2.1 43.1 1.0 S2 B:FES201 2.2 39.2 1.0 S1 B:FES201 2.2 40.6 1.0 SG D:CYS110 2.4 42.2 1.0 FE1 B:FES201 2.8 41.4 1.0 CE1 B:HIS12 2.8 43.0 1.0 CB D:CYS110 3.1 41.3 1.0 CD2 B:HIS12 3.2 42.4 1.0 ND1 B:HIS12 4.0 42.0 1.0 OE2 B:GLU8 4.2 44.2 1.0 CG B:HIS12 4.3 42.2 1.0 CB D:ILE112 4.3 46.4 1.0 CA D:CYS110 4.6 42.8 1.0 CD1 D:ILE112 4.6 48.8 1.0 SG D:CYS90 4.6 41.9 1.0 CG1 D:ILE93 4.7 49.5 1.0 N D:ALA113 4.7 42.4 1.0 CG B:GLU8 4.8 40.3 1.0 N D:ILE112 5.0 44.5 1.0 CG2 D:ILE112 5.0 45.5 1.0 CG1 D:ILE112 5.0 48.3 1.0

Iron binding site 7 out of 8 in the Structure of Dithionite-Reduced Rsrr in Spacegroup P2(1)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Structure of Dithionite-Reduced Rsrr in Spacegroup P2(1) within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe201 b:56.0 occ:1.00 FE1 D:FES201 0.0 56.0 1.0 OE2 D:GLU8 2.1 52.0 1.0 S1 D:FES201 2.2 52.7 1.0 S2 D:FES201 2.2 57.2 1.0 SG B:CYS90 2.4 57.6 1.0 FE2 D:FES201 2.8 55.9 1.0 CD D:GLU8 3.3 48.9 1.0 CB B:CYS90 3.3 56.2 1.0 CA B:CYS90 3.7 56.0 1.0 CG D:GLU8 3.9 47.8 1.0 N B:GLU92 3.9 62.3 1.0 N B:THR91 4.0 59.5 1.0 C B:CYS90 4.2 58.6 1.0 NE2 D:HIS12 4.2 53.6 1.0 CA B:GLU92 4.3 64.8 1.0 OE1 D:GLU8 4.3 49.0 1.0 N B:ILE93 4.3 62.4 1.0 CB B:CYS110 4.4 63.3 1.0 SG B:CYS110 4.5 58.2 1.0 CG1 B:ILE93 4.7 64.6 1.0 CB B:ALA113 4.7 58.6 1.0 CD2 D:HIS12 4.8 52.9 1.0 C B:THR91 4.9 62.0 1.0 C B:GLU92 4.9 63.9 1.0 CZ B:PHE88 4.9 58.3 1.0 CE2 B:PHE88 4.9 58.9 1.0

Iron binding site 8 out of 8 in the Structure of Dithionite-Reduced Rsrr in Spacegroup P2(1)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Structure of Dithionite-Reduced Rsrr in Spacegroup P2(1) within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe201 b:55.9 occ:1.00 FE2 D:FES201 0.0 55.9 1.0 NE2 D:HIS12 2.1 53.6 1.0 SG B:CYS110 2.2 58.2 1.0 S1 D:FES201 2.2 52.7 1.0 S2 D:FES201 2.2 57.2 1.0 FE1 D:FES201 2.8 56.0 1.0 CE1 D:HIS12 2.9 52.8 1.0 CB B:CYS110 3.2 63.3 1.0 CD2 D:HIS12 3.2 52.9 1.0 CB B:ILE112 4.0 54.7 1.0 ND1 D:HIS12 4.1 50.1 1.0 CG D:HIS12 4.3 50.5 1.0 OE2 D:GLU8 4.4 52.0 1.0 CD1 B:ILE112 4.5 54.6 1.0 N B:ALA113 4.5 56.5 1.0 CA B:CYS110 4.6 65.5 1.0 CG2 B:ILE112 4.6 52.9 1.0 SG B:CYS90 4.6 57.6 1.0 CG1 B:ILE112 4.7 55.5 1.0 N B:ILE112 4.8 57.6 1.0 CA B:ILE112 4.8 56.5 1.0 CG1 B:ILE93 4.8 64.6 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