Iron in PDB 8s2r: Bzdno in Partially Coenzyme A - Free State

The structure of Bzdno in Partially Coenzyme A - Free State, PDB code: 8s2r was solved by U.Ermler, M.Boll, J.Fuchs, U.Demmer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.45 / 1.60
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	208.17, 102.71, 86.9, 90, 102.48, 90
R / Rfree (%)	18.3 / 21.1

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 24;

Binding sites:

The binding sites of Iron atom in the Bzdno in Partially Coenzyme A - Free State (pdb code 8s2r). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 24 binding sites of Iron where determined in the Bzdno in Partially Coenzyme A - Free State, PDB code: 8s2r:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iron binding site 1 out of 24 in the Bzdno in Partially Coenzyme A - Free State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Bzdno in Partially Coenzyme A - Free State within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe503 b:19.9 occ:1.00 FE1 A:SF4503 0.0 19.9 1.0 S2 A:SF4503 2.2 21.9 1.0 SG A:CYS128 2.3 21.2 1.0 S4 A:SF4503 2.3 20.2 1.0 S3 A:SF4503 2.3 20.8 1.0 FE2 A:SF4503 2.7 21.8 1.0 FE4 A:SF4503 2.7 19.2 1.0 FE3 A:SF4503 2.8 20.8 1.0 CB A:CYS128 3.1 18.6 1.0 S1 A:SF4503 4.0 23.5 1.0 N A:GLY382 4.0 23.7 1.0 CB A:SER130 4.1 19.7 1.0 CA A:GLY382 4.2 22.4 1.0 O A:HOH634 4.2 23.8 1.0 NE2 A:HIS131 4.5 20.9 1.0 CG A:GLU381 4.5 24.1 1.0 CD2 A:HIS131 4.6 18.0 1.0 OG A:SER130 4.6 21.4 1.0 CA A:CYS128 4.6 18.0 1.0 SG A:CYS380 4.8 21.4 1.0 N A:SER130 4.8 19.8 1.0 SG A:CYS95 4.9 20.2 1.0 CA A:SER130 4.9 18.1 1.0

Iron binding site 2 out of 24 in the Bzdno in Partially Coenzyme A - Free State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Bzdno in Partially Coenzyme A - Free State within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe503 b:21.8 occ:1.00 FE2 A:SF4503 0.0 21.8 1.0 O A:HOH634 1.9 23.8 1.0 S4 A:SF4503 2.3 20.2 1.0 S3 A:SF4503 2.3 20.8 1.0 S1 A:SF4503 2.3 23.5 1.0 FE3 A:SF4503 2.7 20.8 1.0 FE1 A:SF4503 2.7 19.9 1.0 FE4 A:SF4503 2.7 19.2 1.0 NE2 A:HIS131 3.7 20.9 1.0 C4B A:BYC501 3.7 19.9 0.5 S2 A:SF4503 3.9 21.9 1.0 OE2 A:GLU65 4.1 20.5 1.0 C5B A:BYC501 4.1 15.3 0.5 CD2 A:HIS131 4.1 18.0 1.0 CG A:GLU65 4.2 19.7 1.0 C3B A:BYC501 4.5 26.7 0.5 CD A:GLU65 4.7 20.7 1.0 CE1 A:HIS131 4.7 18.8 1.0 CB A:CYS128 4.7 18.6 1.0 SG A:CYS128 4.7 21.2 1.0 CZ3 A:TRP134 4.8 18.2 1.0 SG A:CYS380 4.8 21.4 1.0 SG A:CYS95 4.9 20.2 1.0

Iron binding site 3 out of 24 in the Bzdno in Partially Coenzyme A - Free State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Bzdno in Partially Coenzyme A - Free State within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe503 b:20.8 occ:1.00 FE3 A:SF4503 0.0 20.8 1.0 SG A:CYS380 2.3 21.4 1.0 S1 A:SF4503 2.3 23.5 1.0 S4 A:SF4503 2.3 20.2 1.0 S2 A:SF4503 2.3 21.9 1.0 FE4 A:SF4503 2.6 19.2 1.0 FE2 A:SF4503 2.7 21.8 1.0 FE1 A:SF4503 2.8 19.9 1.0 CB A:CYS380 3.4 23.3 1.0 CA A:CYS380 3.8 20.7 1.0 S3 A:SF4503 3.9 20.8 1.0 N A:GLY382 4.0 23.7 1.0 C A:CYS380 4.2 21.2 1.0 CA A:GLY382 4.3 22.4 1.0 O A:HOH634 4.4 23.8 1.0 SG A:CYS95 4.4 20.2 1.0 N A:LEU383 4.5 23.3 1.0 N A:GLU381 4.5 20.2 1.0 C4B A:BYC501 4.6 19.9 0.5 CG A:LEU383 4.8 22.5 1.0 O A:CYS380 4.8 23.2 1.0 NE2 A:GLN274 4.8 31.8 1.0 SG A:CYS128 4.8 21.2 1.0 C A:GLY382 4.9 24.0 1.0

Iron binding site 4 out of 24 in the Bzdno in Partially Coenzyme A - Free State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Bzdno in Partially Coenzyme A - Free State within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe503 b:19.2 occ:1.00 FE4 A:SF4503 0.0 19.2 1.0 S3 A:SF4503 2.2 20.8 1.0 S1 A:SF4503 2.3 23.5 1.0 SG A:CYS95 2.3 20.2 1.0 S2 A:SF4503 2.3 21.9 1.0 FE3 A:SF4503 2.6 20.8 1.0 FE1 A:SF4503 2.7 19.9 1.0 FE2 A:SF4503 2.7 21.8 1.0 CB A:CYS95 3.3 21.9 1.0 S4 A:SF4503 3.9 20.2 1.0 CZ3 A:TRP134 4.3 18.2 1.0 O A:HOH634 4.4 23.8 1.0 CA A:CYS95 4.5 20.1 1.0 SG A:CYS380 4.7 21.4 1.0 CB A:SER130 4.7 19.7 1.0 CE3 A:TRP134 4.7 18.2 1.0 SG A:CYS128 4.9 21.2 1.0 CA A:CYS380 4.9 20.7 1.0 O A:GLY379 5.0 23.1 1.0

Iron binding site 5 out of 24 in the Bzdno in Partially Coenzyme A - Free State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Bzdno in Partially Coenzyme A - Free State within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:22.5 occ:1.00 FE1 B:BJ8401 0.0 22.5 1.0 S9 B:BJ8401 2.2 27.7 1.0 S2 B:BJ8401 2.3 24.7 1.0 S4 B:BJ8401 2.3 24.9 1.0 S3 B:BJ8401 2.4 22.6 1.0 FE4 B:BJ8401 2.7 23.6 1.0 FE2 B:BJ8401 2.7 21.8 1.0 FE3 B:BJ8401 2.8 21.4 1.0 FE8 B:BJ8401 3.5 25.5 1.0 S1 B:BJ8401 4.0 24.5 1.0 CB B:SER239 4.0 24.2 1.0 OG B:SER239 4.2 23.1 1.0 CD2 B:PHE75 4.2 27.4 1.0 S7 B:BJ8401 4.3 25.0 1.0 CD2 B:TYR103 4.7 33.1 1.0 S5 B:BJ8401 4.7 22.2 1.0 SG B:CYS327 4.8 23.0 1.0 SG B:CYS73 4.8 22.3 1.0 SG B:CYS100 4.8 24.4 1.0 CE2 B:PHE75 4.8 31.3 1.0 CB B:CYS100 4.9 26.1 1.0

Iron binding site 6 out of 24 in the Bzdno in Partially Coenzyme A - Free State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Bzdno in Partially Coenzyme A - Free State within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:21.8 occ:1.00 FE2 B:BJ8401 0.0 21.8 1.0 S3 B:BJ8401 2.2 22.6 1.0 SG B:CYS327 2.2 23.0 1.0 S4 B:BJ8401 2.3 24.9 1.0 S1 B:BJ8401 2.3 24.5 1.0 FE4 B:BJ8401 2.7 23.6 1.0 FE3 B:BJ8401 2.7 21.4 1.0 FE1 B:BJ8401 2.7 22.5 1.0 CB B:CYS327 3.2 22.8 1.0 CA B:CYS327 3.8 23.8 1.0 S2 B:BJ8401 3.9 24.7 1.0 CB B:SER239 4.2 24.2 1.0 OG B:SER239 4.2 23.1 1.0 CD B:PRO329 4.3 22.7 1.0 O B:HOH638 4.4 28.0 1.0 CD2 B:HIS330 4.5 20.2 1.0 C B:CYS327 4.5 21.3 1.0 SG B:CYS73 4.6 22.3 1.0 SG B:CYS100 4.7 24.4 1.0 S9 B:BJ8401 4.7 27.7 1.0 CB B:CYS73 4.8 23.4 1.0 CG B:PRO329 5.0 22.6 1.0 N B:ASP328 5.0 23.1 1.0

Iron binding site 7 out of 24 in the Bzdno in Partially Coenzyme A - Free State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Bzdno in Partially Coenzyme A - Free State within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:21.4 occ:1.00 FE3 B:BJ8401 0.0 21.4 1.0 SG B:CYS73 2.2 22.3 1.0 S1 B:BJ8401 2.3 24.5 1.0 S2 B:BJ8401 2.3 24.7 1.0 S4 B:BJ8401 2.4 24.9 1.0 FE4 B:BJ8401 2.6 23.6 1.0 FE2 B:BJ8401 2.7 21.8 1.0 FE1 B:BJ8401 2.8 22.5 1.0 CB B:CYS73 3.2 23.4 1.0 S3 B:BJ8401 3.9 22.6 1.0 OE1 B:GLN102 4.3 23.9 1.0 CB B:PHE75 4.5 26.5 1.0 CB B:GLN102 4.5 20.5 1.0 CA B:CYS73 4.6 24.2 1.0 SG B:CYS100 4.7 24.4 1.0 N B:CYS76 4.7 25.6 1.0 SG B:CYS327 4.7 23.0 1.0 CD2 B:PHE75 4.8 27.4 1.0 CD B:GLN102 4.8 23.2 1.0 S9 B:BJ8401 4.8 27.7 1.0 CB B:CYS327 4.9 22.8 1.0 CB B:CYS76 5.0 26.9 1.0

Iron binding site 8 out of 24 in the Bzdno in Partially Coenzyme A - Free State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Bzdno in Partially Coenzyme A - Free State within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:23.6 occ:1.00 FE4 B:BJ8401 0.0 23.6 1.0 S1 B:BJ8401 2.3 24.5 1.0 SG B:CYS100 2.3 24.4 1.0 S2 B:BJ8401 2.3 24.7 1.0 S3 B:BJ8401 2.3 22.6 1.0 FE3 B:BJ8401 2.6 21.4 1.0 FE2 B:BJ8401 2.7 21.8 1.0 FE1 B:BJ8401 2.7 22.5 1.0 CB B:CYS100 3.2 26.1 1.0 S4 B:BJ8401 3.9 24.9 1.0 CB B:GLN102 4.2 20.5 1.0 CD B:PRO329 4.4 22.7 1.0 CG B:PRO329 4.5 22.6 1.0 SG B:CYS73 4.6 22.3 1.0 CA B:CYS100 4.6 21.8 1.0 SG B:CYS327 4.6 23.0 1.0 CG B:GLN102 4.7 20.5 1.0 N B:TYR103 4.7 22.8 1.0 S9 B:BJ8401 4.8 27.7 1.0 S7 B:BJ8401 4.8 25.0 1.0 CD B:GLN102 4.9 23.2 1.0 O A:HOH617 4.9 23.3 1.0

Iron binding site 9 out of 24 in the Bzdno in Partially Coenzyme A - Free State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of Bzdno in Partially Coenzyme A - Free State within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:22.9 occ:1.00 FE5 B:BJ8401 0.0 22.9 1.0 SG B:CYS36 2.3 24.1 1.0 S6 B:BJ8401 2.3 26.0 1.0 S7 B:BJ8401 2.3 25.0 1.0 S8 B:BJ8401 2.3 24.6 1.0 FE7 B:BJ8401 2.7 24.0 1.0 FE8 B:BJ8401 2.8 25.5 1.0 FE6 B:BJ8401 2.8 24.3 1.0 CB B:CYS36 3.4 26.2 1.0 OG B:SER99 3.7 25.1 0.5 CA B:CYS36 3.8 27.5 1.0 N B:THR37 3.9 24.6 1.0 S5 B:BJ8401 4.0 22.2 1.0 CB B:SER99 4.1 21.9 0.5 OG1 B:THR37 4.2 23.3 1.0 C B:CYS36 4.4 27.2 1.0 CB B:SER99 4.4 21.5 0.5 CE2 B:TYR103 4.5 29.9 1.0 CD2 B:TYR103 4.5 33.1 1.0 CD2 B:TYR38 4.7 24.9 1.0 SG B:CYS263 4.7 21.2 1.0 OG B:SER99 4.7 23.1 0.5 S9 B:BJ8401 4.8 27.7 1.0 SG B:CYS293 4.8 26.2 1.0

Iron binding site 10 out of 24 in the Bzdno in Partially Coenzyme A - Free State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 10 of Bzdno in Partially Coenzyme A - Free State within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:24.3 occ:1.00 FE6 B:BJ8401 0.0 24.3 1.0 S5 B:BJ8401 2.3 22.2 1.0 S8 B:BJ8401 2.3 24.6 1.0 S7 B:BJ8401 2.3 25.0 1.0 SG B:CYS293 2.4 26.2 1.0 FE8 B:BJ8401 2.7 25.5 1.0 FE7 B:BJ8401 2.7 24.0 1.0 FE5 B:BJ8401 2.8 22.9 1.0 CB B:CYS293 3.3 21.5 1.0 S6 B:BJ8401 3.9 26.0 1.0 OG B:SER99 4.2 23.1 0.5 CA B:CYS293 4.2 21.6 1.0 S3 B:BJ8401 4.5 22.6 1.0 CB B:SER99 4.6 21.9 0.5 CB B:SER99 4.6 21.5 0.5 OG B:SER99 4.7 25.1 0.5 SG B:CYS36 4.8 24.1 1.0 CD B:PRO294 4.8 20.7 1.0 S9 B:BJ8401 4.8 27.7 1.0 SG B:CYS263 4.8 21.2 1.0 NE2 B:HIS330 4.9 22.2 1.0

U.Ermler, M.Boll, J.Fuchs, U.Demmer. X-Ray Structure of the Bzdno-Benzoyl-Coa Complex To Be Published.