Iron in PDB 6hsm: Structure of Partially Reduced Rsrr in Space Group P2(1)2(1)2(1)

The structure of Structure of Partially Reduced Rsrr in Space Group P2(1)2(1)2(1), PDB code: 6hsm 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)	48.66 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	66.650, 129.840, 170.300, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 23

The structure of Structure of Partially Reduced Rsrr in Space Group P2(1)2(1)2(1) also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Chlorine	(Cl)	3 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Iron atom in the Structure of Partially Reduced Rsrr in Space Group P2(1)2(1)2(1) (pdb code 6hsm). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 16 binding sites of Iron where determined in the Structure of Partially Reduced Rsrr in Space Group P2(1)2(1)2(1), PDB code: 6hsm:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iron binding site 1 out of 16 in the Structure of Partially Reduced Rsrr in Space Group P2(1)2(1)2(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 Partially Reduced Rsrr in Space Group P2(1)2(1)2(1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:34.2 occ:1.00 FE1 A:FES201 0.0 34.2 1.0 OE2 A:GLU8 2.0 30.5 1.0 S1 A:FES201 2.2 33.1 1.0 S2 A:FES201 2.2 35.0 1.0 SG D:CYS90 2.3 36.0 1.0 FE2 A:FES201 2.8 32.8 1.0 CD A:GLU8 3.1 31.1 1.0 CB D:CYS90 3.4 37.8 1.0 CG A:GLU8 3.5 29.7 1.0 CA D:CYS90 3.7 38.4 1.0 N D:GLU92 3.9 36.6 1.0 N D:THR91 3.9 36.9 1.0 NE2 A:HIS12 4.1 29.3 1.0 OE1 A:GLU8 4.2 32.8 1.0 C D:CYS90 4.2 38.5 1.0 N D:ILE93 4.3 37.5 1.0 CA D:GLU92 4.3 37.5 1.0 CB D:CYS110 4.5 35.1 1.0 CB D:ALA113 4.6 34.4 1.0 SG D:CYS110 4.6 33.3 1.0 O D:HOH343 4.7 38.5 1.0 CD2 A:HIS12 4.7 29.3 1.0 CG1 D:ILE93 4.8 41.4 1.0 C D:THR91 4.8 36.9 1.0 CZ D:PHE88 4.9 35.4 1.0 C D:GLU92 4.9 37.3 1.0 CB A:GLU8 5.0 28.2 1.0 CA D:THR91 5.0 37.0 1.0

Iron binding site 2 out of 16 in the Structure of Partially Reduced Rsrr in Space Group P2(1)2(1)2(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 Partially Reduced Rsrr in Space Group P2(1)2(1)2(1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:32.8 occ:1.00 FE2 A:FES201 0.0 32.8 1.0 NE2 A:HIS12 2.0 29.3 1.0 S1 A:FES201 2.2 33.1 1.0 S2 A:FES201 2.3 35.0 1.0 SG D:CYS110 2.3 33.3 1.0 FE1 A:FES201 2.8 34.2 1.0 CE1 A:HIS12 2.9 30.8 1.0 CD2 A:HIS12 3.1 29.3 1.0 CB D:CYS110 3.1 35.1 1.0 CB D:ILE112 4.0 34.9 1.0 ND1 A:HIS12 4.0 29.9 1.0 CG A:HIS12 4.2 29.0 1.0 OE2 A:GLU8 4.3 30.5 1.0 CD1 D:ILE112 4.3 36.1 1.0 SG D:CYS90 4.6 36.0 1.0 CA D:CYS110 4.6 37.6 1.0 CG1 D:ILE112 4.6 36.4 1.0 N D:ALA113 4.6 34.0 1.0 CG2 D:ILE112 4.7 34.7 1.0 CG A:GLU8 4.8 29.7 1.0 C1 A:MPD203 4.9 68.8 1.0 N D:ILE112 4.9 34.2 1.0 CA D:ILE112 4.9 33.9 1.0 CG1 D:ILE93 4.9 41.4 1.0 CB D:ARG94 4.9 40.0 1.0

Iron binding site 3 out of 16 in the Structure of Partially Reduced Rsrr in Space Group P2(1)2(1)2(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 Partially Reduced Rsrr in Space Group P2(1)2(1)2(1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe209 b:31.0 occ:1.00 FE1 A:FES209 0.0 31.0 1.0 OE2 D:GLU8 1.9 34.2 1.0 S1 A:FES209 2.2 30.6 1.0 S2 A:FES209 2.2 31.5 1.0 SG A:CYS90 2.3 34.8 1.0 FE2 A:FES209 2.7 30.3 1.0 CD D:GLU8 3.0 33.3 1.0 CB A:CYS90 3.4 33.2 1.0 CG D:GLU8 3.7 31.5 1.0 N A:GLU92 3.8 32.9 1.0 CA A:CYS90 3.9 32.7 1.0 OE1 D:GLU8 3.9 34.6 1.0 NE2 D:HIS12 4.1 32.3 1.0 N A:ILE93 4.1 31.8 1.0 CA A:GLU92 4.1 33.8 1.0 N A:THR91 4.2 31.4 1.0 C A:CYS90 4.4 32.8 1.0 CG2 A:ILE93 4.4 30.7 0.5 CB A:CYS110 4.4 36.8 1.0 O A:HOH340 4.5 34.4 1.0 C A:GLU92 4.6 31.6 1.0 CG1 A:ILE93 4.6 31.7 0.5 SG A:CYS110 4.7 34.6 1.0 CD2 D:HIS12 4.7 31.1 1.0 CB A:ALA113 4.7 31.6 1.0 C A:THR91 4.9 33.2 1.0 CZ A:PHE88 4.9 34.4 1.0 CB D:GLU8 5.0 30.6 1.0

Iron binding site 4 out of 16 in the Structure of Partially Reduced Rsrr in Space Group P2(1)2(1)2(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 Partially Reduced Rsrr in Space Group P2(1)2(1)2(1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe209 b:30.3 occ:1.00 FE2 A:FES209 0.0 30.3 1.0 NE2 D:HIS12 2.0 32.3 1.0 S2 A:FES209 2.2 31.5 1.0 S1 A:FES209 2.3 30.6 1.0 SG A:CYS110 2.4 34.6 1.0 FE1 A:FES209 2.7 31.0 1.0 CE1 D:HIS12 2.8 32.0 1.0 CD2 D:HIS12 3.1 31.1 1.0 CB A:CYS110 3.2 36.8 1.0 ND1 D:HIS12 4.0 30.9 1.0 OE2 D:GLU8 4.1 34.2 1.0 CB A:ILE112 4.1 31.4 1.0 CG D:HIS12 4.2 30.8 1.0 CG2 A:ILE93 4.5 30.7 0.5 CD1 A:ILE112 4.5 32.9 1.0 SG A:CYS90 4.6 34.8 1.0 CA A:CYS110 4.6 37.3 1.0 N A:ALA113 4.6 31.3 1.0 CG2 A:ILE112 4.7 31.1 1.0 CG D:GLU8 4.8 31.5 1.0 CG1 A:ILE112 4.8 33.1 1.0 C4 A:MPD204 4.8 60.4 1.0 CG1 A:ILE93 4.9 31.7 0.5 CD D:GLU8 4.9 33.3 1.0 CD A:ARG94 4.9 37.2 1.0 CB A:ARG94 5.0 34.6 1.0

Iron binding site 5 out of 16 in the Structure of Partially Reduced Rsrr in Space Group P2(1)2(1)2(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 Partially Reduced Rsrr in Space Group P2(1)2(1)2(1) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:39.8 occ:1.00 FE1 B:FES201 0.0 39.8 1.0 OE2 B:GLU8 2.0 38.2 1.0 S1 B:FES201 2.2 39.3 1.0 S2 B:FES201 2.2 41.5 1.0 SG C:CYS90 2.3 40.4 1.0 FE2 B:FES201 2.8 38.9 1.0 CD B:GLU8 3.1 37.6 1.0 CB C:CYS90 3.3 39.9 1.0 CG B:GLU8 3.5 36.2 1.0 CA C:CYS90 3.6 41.0 1.0 N C:THR91 3.9 42.5 1.0 N C:GLU92 3.9 43.0 1.0 NE2 B:HIS12 4.1 34.9 1.0 C C:CYS90 4.1 42.0 1.0 OE1 B:GLU8 4.1 38.7 1.0 CA C:GLU92 4.3 44.2 1.0 N C:ILE93 4.4 43.7 1.0 CB C:CYS110 4.4 41.8 1.0 CB C:ALA113 4.6 36.4 1.0 CD2 B:HIS12 4.7 35.1 1.0 SG C:CYS110 4.7 40.5 1.0 C C:THR91 4.8 43.6 1.0 O C:HOH336 4.8 39.3 1.0 CG1 C:ILE93 4.8 46.0 1.0 C C:GLU92 4.9 44.5 1.0 CZ C:PHE88 4.9 41.4 1.0 CB B:GLU8 4.9 35.9 1.0 N C:CYS90 5.0 41.1 1.0 CE2 C:PHE88 5.0 41.1 1.0 CA C:THR91 5.0 43.0 1.0

Iron binding site 6 out of 16 in the Structure of Partially Reduced Rsrr in Space Group P2(1)2(1)2(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 Partially Reduced Rsrr in Space Group P2(1)2(1)2(1) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:38.9 occ:1.00 FE2 B:FES201 0.0 38.9 1.0 NE2 B:HIS12 2.0 34.9 1.0 S2 B:FES201 2.2 41.5 1.0 S1 B:FES201 2.3 39.3 1.0 SG C:CYS110 2.4 40.5 1.0 FE1 B:FES201 2.8 39.8 1.0 CE1 B:HIS12 2.8 35.9 1.0 CB C:CYS110 3.1 41.8 1.0 CD2 B:HIS12 3.2 35.1 1.0 CB C:ILE112 4.0 37.4 1.0 ND1 B:HIS12 4.0 36.1 1.0 CG B:HIS12 4.2 35.0 1.0 OE2 B:GLU8 4.3 38.2 1.0 SG C:CYS90 4.5 40.4 1.0 CG1 C:ILE112 4.5 39.2 1.0 CA C:CYS110 4.6 42.9 1.0 N C:ALA113 4.6 35.2 1.0 CD1 C:ILE112 4.6 39.3 1.0 CG B:GLU8 4.8 36.2 1.0 CG2 C:ILE112 4.8 37.6 1.0 CD C:ARG94 4.8 45.5 1.0 CG1 C:ILE93 4.9 46.0 1.0 N C:ILE112 4.9 37.4 1.0 CA C:ILE112 4.9 36.6 1.0

Iron binding site 7 out of 16 in the Structure of Partially Reduced Rsrr in Space Group P2(1)2(1)2(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 Partially Reduced Rsrr in Space Group P2(1)2(1)2(1) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe210 b:41.8 occ:1.00 FE1 B:FES210 0.0 41.8 1.0 OE2 C:GLU8 2.0 36.9 1.0 S1 B:FES210 2.2 38.9 1.0 S2 B:FES210 2.2 44.2 1.0 SG B:CYS90 2.3 45.1 1.0 FE2 B:FES210 2.7 40.3 1.0 CD C:GLU8 3.1 36.2 1.0 CB B:CYS90 3.4 42.6 1.0 CG C:GLU8 3.7 35.5 1.0 CA B:CYS90 3.8 42.4 1.0 N B:GLU92 3.8 45.7 1.0 N B:THR91 4.0 43.6 1.0 OE1 C:GLU8 4.1 36.0 1.0 NE2 C:HIS12 4.1 39.5 1.0 CA B:GLU92 4.3 45.9 1.0 N B:ILE93 4.3 45.4 1.0 C B:CYS90 4.3 44.3 1.0 CB B:CYS110 4.5 44.7 1.0 CG1 B:ILE93 4.5 47.1 1.0 O B:HOH309 4.6 41.4 1.0 SG B:CYS110 4.6 43.1 1.0 CD2 C:HIS12 4.7 39.1 1.0 CB B:ALA113 4.8 38.7 1.0 C B:THR91 4.8 45.5 1.0 C B:GLU92 4.8 45.9 1.0 CZ B:PHE88 4.8 38.4 1.0 CE2 B:PHE88 4.9 37.5 1.0 CB C:GLU8 4.9 35.0 1.0

Iron binding site 8 out of 16 in the Structure of Partially Reduced Rsrr in Space Group P2(1)2(1)2(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 Partially Reduced Rsrr in Space Group P2(1)2(1)2(1) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe210 b:40.3 occ:1.00 FE2 B:FES210 0.0 40.3 1.0 NE2 C:HIS12 2.0 39.5 1.0 S2 B:FES210 2.2 44.2 1.0 S1 B:FES210 2.2 38.9 1.0 SG B:CYS110 2.3 43.1 1.0 FE1 B:FES210 2.7 41.8 1.0 CE1 C:HIS12 2.8 41.1 1.0 CD2 C:HIS12 3.1 39.1 1.0 CB B:CYS110 3.2 44.7 1.0 ND1 C:HIS12 4.0 40.7 1.0 CB B:ILE112 4.1 37.7 1.0 OE2 C:GLU8 4.2 36.9 1.0 CG C:HIS12 4.2 40.8 1.0 CD1 B:ILE112 4.3 39.0 1.0 SG B:CYS90 4.5 45.1 1.0 CA B:CYS110 4.6 45.4 1.0 CG2 B:ILE112 4.7 37.8 1.0 O4 B:MPD204 4.7 74.2 1.0 N B:ALA113 4.7 36.6 1.0 CG1 B:ILE93 4.7 47.1 1.0 CG1 B:ILE112 4.8 38.8 1.0 CG C:GLU8 4.8 35.5 1.0 CD B:ARG94 4.9 45.4 1.0 N B:ILE112 4.9 38.8 1.0 CA B:ILE112 5.0 37.3 1.0 CD C:GLU8 5.0 36.2 1.0

Iron binding site 9 out of 16 in the Structure of Partially Reduced Rsrr in Space Group P2(1)2(1)2(1)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of Structure of Partially Reduced Rsrr in Space Group P2(1)2(1)2(1) within 5.0Å range: probe atom residue distance (Å) B Occ E:Fe201 b:35.1 occ:1.00 FE1 E:FES201 0.0 35.1 1.0 OE2 G:GLU8 2.1 34.6 1.0 S2 E:FES201 2.2 36.3 1.0 S1 E:FES201 2.2 33.1 1.0 SG E:CYS90 2.3 35.5 1.0 FE2 E:FES201 2.7 34.4 1.0 CD G:GLU8 3.1 35.0 1.0 CB E:CYS90 3.4 34.9 1.0 CG G:GLU8 3.5 34.7 1.0 CA E:CYS90 3.8 35.2 1.0 N E:GLU92 3.9 37.2 1.0 N E:THR91 4.0 36.5 1.0 NE2 G:HIS12 4.1 32.7 1.0 OE1 G:GLU8 4.2 35.4 1.0 N E:ILE93 4.3 39.9 1.0 C E:CYS90 4.3 36.4 1.0 CA E:GLU92 4.4 38.8 1.0 CB E:CYS110 4.4 37.4 1.0 SG E:CYS110 4.5 37.2 1.0 CD2 G:HIS12 4.6 32.6 1.0 O E:HOH354 4.7 32.1 1.0 CB E:ILE93 4.7 44.1 1.0 CB E:ALA113 4.8 37.4 1.0 C E:THR91 4.8 36.9 1.0 CE2 E:PHE88 4.9 33.3 1.0 C E:GLU92 4.9 40.0 1.0 CZ E:PHE88 4.9 33.3 1.0 CB G:GLU8 5.0 33.2 1.0

Iron binding site 10 out of 16 in the Structure of Partially Reduced Rsrr in Space Group P2(1)2(1)2(1)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 10 of Structure of Partially Reduced Rsrr in Space Group P2(1)2(1)2(1) within 5.0Å range: probe atom residue distance (Å) B Occ E:Fe201 b:34.4 occ:1.00 FE2 E:FES201 0.0 34.4 1.0 NE2 G:HIS12 2.1 32.7 1.0 S1 E:FES201 2.2 33.1 1.0 S2 E:FES201 2.3 36.3 1.0 SG E:CYS110 2.3 37.2 1.0 FE1 E:FES201 2.7 35.1 1.0 CE1 G:HIS12 3.0 33.9 1.0 CD2 G:HIS12 3.1 32.6 1.0 CB E:CYS110 3.1 37.4 1.0 CB E:ILE112 4.1 36.6 1.0 ND1 G:HIS12 4.2 33.3 1.0 CG G:HIS12 4.2 33.1 1.0 OE2 G:GLU8 4.3 34.6 1.0 CD1 E:ILE112 4.4 37.9 1.0 SG E:CYS90 4.5 35.5 1.0 CA E:CYS110 4.6 38.3 1.0 CG1 E:ILE112 4.7 37.4 1.0 N E:ALA113 4.7 36.7 1.0 CG G:GLU8 4.8 34.7 1.0 CG2 E:ILE112 4.8 36.0 1.0 CB E:ARG94 5.0 42.4 1.0 N E:ILE112 5.0 36.5 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