Iron in PDB 1sb3: Structure of 4-Hydroxybenzoyl-Coa Reductase From Thauera Aromatica

All present enzymatic activity of Structure of 4-Hydroxybenzoyl-Coa Reductase From Thauera Aromatica:
1.3.99.20;

The structure of Structure of 4-Hydroxybenzoyl-Coa Reductase From Thauera Aromatica, PDB code: 1sb3 was solved by M.Unciuleac, E.Warkentin, C.C.Page, M.Boll, U.Ermler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.90 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	116.620, 150.200, 175.270, 90.00, 90.00, 90.00
R / Rfree (%)	17.1 / 20.5

The structure of Structure of 4-Hydroxybenzoyl-Coa Reductase From Thauera Aromatica also contains other interesting chemical elements:

Molybdenum

(Mo)

2 atoms

Pages:

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

Binding sites:

The binding sites of Iron atom in the Structure of 4-Hydroxybenzoyl-Coa Reductase From Thauera Aromatica (pdb code 1sb3). 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 4-Hydroxybenzoyl-Coa Reductase From Thauera Aromatica, PDB code: 1sb3:
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 4-Hydroxybenzoyl-Coa Reductase From Thauera Aromatica


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of 4-Hydroxybenzoyl-Coa Reductase From Thauera Aromatica within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1910 b:30.0 occ:1.00 FE1 B:SF41910 0.0 30.0 1.0 S2 B:SF41910 2.2 29.8 1.0 SG B:CYS138 2.2 30.0 1.0 S3 B:SF41910 2.3 28.9 1.0 S4 B:SF41910 2.3 30.2 1.0 FE4 B:SF41910 2.7 28.5 1.0 FE3 B:SF41910 2.7 29.9 1.0 FE2 B:SF41910 2.8 29.9 1.0 CB B:CYS138 3.2 25.5 1.0 S1 B:SF41910 3.8 28.3 1.0 CB B:LYS140 4.2 31.5 1.0 N B:LYS140 4.2 30.3 1.0 N B:LEU139 4.4 33.1 1.0 CA B:CYS138 4.5 28.8 1.0 C B:CYS138 4.6 30.4 1.0 CB B:PHE124 4.7 24.9 1.0 O B:LYS145 4.8 38.0 1.0 CA B:CYS146 4.8 35.7 1.0 SG B:CYS122 4.8 29.6 1.0 SG B:CYS155 4.8 32.9 1.0 CA B:LYS140 4.9 29.5 1.0 O B:HOH1935 5.0 29.7 1.0 N B:HIS147 5.0 33.6 1.0

Iron binding site 2 out of 16 in the Structure of 4-Hydroxybenzoyl-Coa Reductase From Thauera Aromatica


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of 4-Hydroxybenzoyl-Coa Reductase From Thauera Aromatica within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1910 b:29.9 occ:1.00 FE2 B:SF41910 0.0 29.9 1.0 S1 B:SF41910 2.2 28.3 1.0 S3 B:SF41910 2.2 28.9 1.0 S4 B:SF41910 2.3 30.2 1.0 SG B:CYS155 2.4 32.9 1.0 FE3 B:SF41910 2.6 29.9 1.0 FE4 B:SF41910 2.7 28.5 1.0 FE1 B:SF41910 2.8 30.0 1.0 CB B:CYS155 3.4 33.8 1.0 N B:TYR156 3.7 29.5 1.0 N B:ALA157 3.7 30.3 1.0 CA B:CYS155 3.7 31.5 1.0 S2 B:SF41910 3.8 29.8 1.0 CB B:ALA157 4.0 26.8 1.0 CB B:LYS140 4.0 31.5 1.0 C B:CYS155 4.1 31.9 1.0 CA B:ALA157 4.3 26.7 1.0 CD B:LYS140 4.4 32.4 1.0 C B:TYR156 4.6 30.3 1.0 CA B:TYR156 4.7 31.1 1.0 SG B:CYS146 4.7 34.8 1.0 SG B:CYS138 4.7 30.0 1.0 N B:LYS140 4.7 30.3 1.0 CG B:LYS140 4.8 31.6 1.0 SG B:CYS122 4.9 29.6 1.0 CB B:CYS122 4.9 22.2 1.0 CA B:LYS140 4.9 29.5 1.0

Iron binding site 3 out of 16 in the Structure of 4-Hydroxybenzoyl-Coa Reductase From Thauera Aromatica


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of 4-Hydroxybenzoyl-Coa Reductase From Thauera Aromatica within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1910 b:29.9 occ:1.00 FE3 B:SF41910 0.0 29.9 1.0 S4 B:SF41910 2.2 30.2 1.0 S2 B:SF41910 2.2 29.8 1.0 S1 B:SF41910 2.3 28.3 1.0 SG B:CYS146 2.5 34.8 1.0 FE2 B:SF41910 2.6 29.9 1.0 FE4 B:SF41910 2.7 28.5 1.0 FE1 B:SF41910 2.7 30.0 1.0 CB B:CYS146 3.3 33.4 1.0 CA B:CYS146 3.4 35.7 1.0 N B:HIS147 3.8 33.6 1.0 S3 B:SF41910 3.8 28.9 1.0 C B:CYS146 4.0 37.7 1.0 N B:VAL148 4.3 31.8 1.0 N B:TYR156 4.4 29.5 1.0 CG2 B:VAL148 4.5 31.2 1.0 CB B:VAL148 4.6 32.2 1.0 CA B:CYS155 4.7 31.5 1.0 SG B:CYS155 4.7 32.9 1.0 N B:CYS146 4.8 35.0 1.0 SG B:CYS138 4.8 30.0 1.0 SG B:CYS122 4.9 29.6 1.0 CA B:HIS147 4.9 33.7 1.0 O B:LYS145 5.0 38.0 1.0

Iron binding site 4 out of 16 in the Structure of 4-Hydroxybenzoyl-Coa Reductase From Thauera Aromatica


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structure of 4-Hydroxybenzoyl-Coa Reductase From Thauera Aromatica within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1910 b:28.5 occ:1.00 FE4 B:SF41910 0.0 28.5 1.0 S1 B:SF41910 2.2 28.3 1.0 S2 B:SF41910 2.2 29.8 1.0 S3 B:SF41910 2.3 28.9 1.0 SG B:CYS122 2.4 29.6 1.0 FE1 B:SF41910 2.7 30.0 1.0 FE3 B:SF41910 2.7 29.9 1.0 FE2 B:SF41910 2.7 29.9 1.0 CB B:CYS122 3.2 22.2 1.0 S4 B:SF41910 3.8 30.2 1.0 CG2 B:VAL148 4.1 31.2 1.0 CB B:PHE124 4.4 24.9 1.0 CA B:CYS122 4.6 23.1 1.0 SG B:CYS138 4.7 30.0 1.0 CD1 B:PHE124 4.8 24.9 1.0 CB B:ALA157 4.8 26.8 1.0 N B:ALA157 4.9 30.3 1.0 CA B:ALA157 4.9 26.7 1.0 SG B:CYS146 4.9 34.8 1.0 CB B:TYR125 5.0 24.5 1.0 SG B:CYS155 5.0 32.9 1.0 N B:PHE124 5.0 25.3 1.0

Iron binding site 5 out of 16 in the Structure of 4-Hydroxybenzoyl-Coa Reductase From Thauera Aromatica


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Structure of 4-Hydroxybenzoyl-Coa Reductase From Thauera Aromatica within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe1907 b:18.9 occ:1.00 FE1 C:FES1907 0.0 18.9 1.0 SG C:CYS100 2.2 18.8 1.0 S1 C:FES1907 2.2 19.1 1.0 S2 C:FES1907 2.3 15.8 1.0 SG C:CYS137 2.4 20.4 1.0 FE2 C:FES1907 2.7 21.2 1.0 CB C:CYS100 3.4 20.9 1.0 CB C:CYS137 3.4 15.2 1.0 N C:CYS100 3.6 17.7 1.0 N C:GLY101 3.9 23.4 1.0 CA C:CYS100 3.9 19.8 1.0 O A:HOH1957 4.0 18.6 1.0 N C:CYS137 4.1 19.1 1.0 SG C:CYS135 4.3 17.4 1.0 N C:PHE102 4.4 19.5 1.0 C C:CYS100 4.4 19.9 1.0 CA C:CYS137 4.4 20.2 1.0 SG C:CYS103 4.7 19.1 1.0 C C:GLN99 4.7 23.6 1.0 N C:ARG136 4.8 21.9 1.0 N C:CYS103 4.8 14.6 1.0 CB C:GLN99 4.9 20.7 1.0 CA C:GLY101 4.9 21.1 1.0 N C:GLN99 4.9 21.8 1.0

Iron binding site 6 out of 16 in the Structure of 4-Hydroxybenzoyl-Coa Reductase From Thauera Aromatica


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Structure of 4-Hydroxybenzoyl-Coa Reductase From Thauera Aromatica within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe1907 b:21.2 occ:1.00 FE2 C:FES1907 0.0 21.2 1.0 S1 C:FES1907 2.2 19.1 1.0 S2 C:FES1907 2.3 15.8 1.0 SG C:CYS103 2.3 19.1 1.0 SG C:CYS135 2.4 17.4 1.0 FE1 C:FES1907 2.7 18.9 1.0 CB C:CYS135 3.4 13.4 1.0 CB C:CYS103 3.4 18.1 1.0 CA C:CYS135 3.7 19.1 1.0 N C:ARG136 4.1 21.9 1.0 N C:CYS103 4.1 14.6 1.0 O C:HOH1918 4.3 21.2 1.0 C C:CYS135 4.3 22.1 1.0 CA C:CYS103 4.3 19.5 1.0 N C:CYS137 4.4 19.1 1.0 SG C:CYS137 4.5 20.4 1.0 CB C:CYS137 4.5 15.2 1.0 SG C:CYS100 4.6 18.8 1.0 C C:CYS103 4.9 20.0 1.0 CG2 C:THR138 4.9 19.9 1.0 N C:THR104 5.0 18.0 1.0 O C:LEU134 5.0 20.4 1.0 OG1 C:THR104 5.0 22.8 1.0

Iron binding site 7 out of 16 in the Structure of 4-Hydroxybenzoyl-Coa Reductase From Thauera Aromatica


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Structure of 4-Hydroxybenzoyl-Coa Reductase From Thauera Aromatica within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe1908 b:20.3 occ:1.00 FE1 C:FES1908 0.0 20.3 1.0 SG C:CYS46 2.2 18.6 1.0 S2 C:FES1908 2.2 23.9 1.0 S1 C:FES1908 2.3 20.7 1.0 SG C:CYS41 2.4 24.7 1.0 FE2 C:FES1908 2.8 22.5 1.0 N C:CYS46 3.5 20.6 1.0 CB C:CYS41 3.5 18.4 1.0 CB C:CYS46 3.6 20.9 1.0 N C:CYS41 3.7 17.7 1.0 N C:GLY47 3.9 23.4 1.0 CA C:CYS46 3.9 21.6 1.0 CA C:CYS41 4.1 20.2 1.0 N C:GLY40 4.2 21.1 1.0 N C:GLU45 4.2 24.6 1.0 O C:HOH1928 4.2 20.1 1.0 C C:CYS46 4.3 22.2 1.0 N C:ALA48 4.3 17.3 1.0 C C:GLY40 4.3 21.2 1.0 N C:GLY44 4.4 24.2 1.0 SG C:CYS61 4.5 20.2 1.0 CA C:GLY40 4.6 17.6 1.0 C C:GLU45 4.6 23.0 1.0 C C:CYS41 4.6 21.9 1.0 O C:CYS41 4.6 23.9 1.0 SG C:CYS49 4.8 18.6 1.0 CA C:GLY47 4.8 23.2 1.0 C C:GLY44 4.9 26.4 1.0 CA C:GLU45 4.9 22.4 1.0 CA C:GLY44 4.9 23.0 1.0 CB C:ALA48 5.0 17.7 1.0

Iron binding site 8 out of 16 in the Structure of 4-Hydroxybenzoyl-Coa Reductase From Thauera Aromatica


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Structure of 4-Hydroxybenzoyl-Coa Reductase From Thauera Aromatica within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe1908 b:22.5 occ:1.00 FE2 C:FES1908 0.0 22.5 1.0 S1 C:FES1908 2.2 20.7 1.0 S2 C:FES1908 2.2 23.9 1.0 SG C:CYS49 2.3 18.6 1.0 SG C:CYS61 2.4 20.2 1.0 FE1 C:FES1908 2.8 20.3 1.0 CB C:CYS61 3.3 24.6 1.0 CB C:CYS49 3.4 16.2 1.0 O C:HOH1928 3.9 20.1 1.0 N C:CYS49 4.2 16.9 1.0 N C:GLY44 4.2 24.2 1.0 N C:CYS61 4.3 20.4 1.0 CA C:CYS61 4.3 22.1 1.0 CA C:CYS49 4.4 18.4 1.0 SG C:CYS41 4.4 24.7 1.0 SG C:CYS46 4.6 18.6 1.0 CB C:LEU59 4.7 16.6 1.0 CA C:GLY44 4.7 23.0 1.0 CD2 C:LEU59 4.7 16.3 1.0 N C:GLY47 4.8 23.4 1.0 N C:ALA48 4.9 17.3 1.0

Iron binding site 9 out of 16 in the Structure of 4-Hydroxybenzoyl-Coa Reductase From Thauera Aromatica


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of Structure of 4-Hydroxybenzoyl-Coa Reductase From Thauera Aromatica within 5.0Å range: probe atom residue distance (Å) B Occ E:Fe1911 b:29.6 occ:1.00 FE1 E:SF41911 0.0 29.6 1.0 S4 E:SF41911 2.2 29.9 1.0 S3 E:SF41911 2.2 26.9 1.0 S2 E:SF41911 2.3 29.5 1.0 SG E:CYS138 2.3 31.6 1.0 FE2 E:SF41911 2.7 28.9 1.0 FE3 E:SF41911 2.7 29.2 1.0 FE4 E:SF41911 2.7 29.6 1.0 CB E:CYS138 3.2 27.4 1.0 S1 E:SF41911 3.8 28.9 1.0 CB E:LYS140 4.2 24.9 1.0 N E:LYS140 4.3 27.6 1.0 N E:LEU139 4.5 33.9 1.0 CA E:CYS138 4.6 30.9 1.0 CB E:PHE124 4.7 22.8 1.0 C E:CYS138 4.7 32.0 1.0 CA E:CYS146 4.8 34.0 1.0 SG E:CYS122 4.8 28.6 1.0 O E:LYS145 4.8 41.6 1.0 SG E:CYS155 4.8 31.7 1.0 CA E:LYS140 4.9 28.2 1.0 N E:HIS147 4.9 32.1 1.0 O E:HOH1937 5.0 29.0 1.0

Iron binding site 10 out of 16 in the Structure of 4-Hydroxybenzoyl-Coa Reductase From Thauera Aromatica


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 10 of Structure of 4-Hydroxybenzoyl-Coa Reductase From Thauera Aromatica within 5.0Å range: probe atom residue distance (Å) B Occ E:Fe1911 b:28.9 occ:1.00 FE2 E:SF41911 0.0 28.9 1.0 S4 E:SF41911 2.2 29.9 1.0 S3 E:SF41911 2.2 26.9 1.0 S1 E:SF41911 2.3 28.9 1.0 SG E:CYS122 2.3 28.6 1.0 FE1 E:SF41911 2.7 29.6 1.0 FE4 E:SF41911 2.8 29.6 1.0 FE3 E:SF41911 2.8 29.2 1.0 CB E:CYS122 3.1 22.9 1.0 S2 E:SF41911 3.9 29.5 1.0 CG2 E:VAL148 4.1 29.8 1.0 CB E:PHE124 4.3 22.8 1.0 CA E:CYS122 4.6 25.9 1.0 CD1 E:PHE124 4.7 25.1 1.0 SG E:CYS138 4.8 31.6 1.0 N E:PHE124 4.9 23.0 1.0 CB E:ALA157 4.9 21.3 1.0 N E:ALA157 4.9 29.0 1.0 CG E:PHE124 5.0 23.9 1.0 CA E:ALA157 5.0 25.4 1.0 SG E:CYS146 5.0 32.5 1.0 CG2 E:THR297 5.0 26.4 1.0

M.Unciuleac, E.Warkentin, C.C.Page, M.Boll, U.Ermler. Structure of A Xanthine Oxidase-Related 4-Hydroxybenzoyl-Coa Reductase with An Additional [4FE-4S] Cluster and An Inverted Electron Flow. Structure V. 12 2249 2004.
ISSN: ISSN 0969-2126
PubMed: 15576037
DOI: 10.1016/J.STR.2004.10.008