Iron in PDB 4z3y: Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Benzoyl-Coa

The structure of Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Benzoyl-Coa, PDB code: 4z3y was solved by T.Weinert, J.W.Kung, S.Weidenweber, S.G.Huwiler, M.Boll, U.Ermler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	79.80 / 2.36
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	125.767, 116.256, 143.973, 90.00, 110.43, 90.00
R / Rfree (%)	24.2 / 27.5

The structure of Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Benzoyl-Coa also contains other interesting chemical elements:

Tungsten	(W)	4 atoms
Magnesium	(Mg)	4 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 40; Page 5, Binding sites: 41 - 50; Page 6, Binding sites: 51 - 60; Page 7, Binding sites: 61 - 64;

Binding sites:

The binding sites of Iron atom in the Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Benzoyl-Coa (pdb code 4z3y). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 64 binding sites of Iron where determined in the Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Benzoyl-Coa, PDB code: 4z3y:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iron binding site 1 out of 64 in the Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Benzoyl-Coa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Benzoyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe701 b:87.5 occ:1.00 FE1 A:SF4701 0.0 87.5 1.0 S3 A:SF4701 2.3 51.5 1.0 S2 A:SF4701 2.3 52.5 1.0 S4 A:SF4701 2.3 66.3 1.0 SG A:CYS299 2.3 61.4 1.0 FE3 A:SF4701 2.7 0.8 1.0 FE2 A:SF4701 2.7 61.1 1.0 FE4 A:SF4701 2.7 56.7 1.0 CB A:CYS299 3.1 40.9 1.0 NH1 A:ARG77 3.6 41.3 1.0 N A:CYS299 3.8 41.4 1.0 S1 A:SF4701 3.9 46.4 1.0 NH1 A:ARG181 3.9 62.4 1.0 CA A:CYS299 4.0 40.8 1.0 NH2 A:ARG181 4.0 65.8 1.0 CZ A:ARG181 4.1 67.8 1.0 NH2 A:ARG77 4.3 41.2 1.0 CZ A:ARG77 4.4 45.7 1.0 SG A:CYS534 4.5 50.8 1.0 C A:SER298 4.8 51.9 1.0 SG A:CYS302 4.8 57.9 1.0 CB A:CYS302 4.9 46.7 1.0 NE A:ARG181 4.9 70.2 1.0 SG A:CYS306 4.9 98.4 1.0

Iron binding site 2 out of 64 in the Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Benzoyl-Coa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Benzoyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe701 b:61.1 occ:1.00 FE2 A:SF4701 0.0 61.1 1.0 S3 A:SF4701 2.3 51.5 1.0 S1 A:SF4701 2.3 46.4 1.0 S4 A:SF4701 2.3 66.3 1.0 SG A:CYS302 2.3 57.9 1.0 FE4 A:SF4701 2.7 56.7 1.0 FE3 A:SF4701 2.7 0.8 1.0 FE1 A:SF4701 2.7 87.5 1.0 CB A:CYS302 3.1 46.7 1.0 CB A:MET304 3.8 51.6 1.0 S2 A:SF4701 3.9 52.5 1.0 CG A:MET304 4.3 53.2 1.0 N A:MET304 4.5 46.6 1.0 CA A:CYS302 4.5 48.4 1.0 SG A:CYS306 4.5 98.4 1.0 CA A:MET304 4.6 48.2 1.0 N A:LYS305 4.7 49.0 1.0 N A:CYS299 4.7 41.4 1.0 CB A:CYS299 4.7 40.9 1.0 C A:CYS302 4.8 48.1 1.0 SG A:CYS299 4.8 61.4 1.0 SG A:CYS534 4.9 50.8 1.0 C A:MET304 5.0 51.1 1.0

Iron binding site 3 out of 64 in the Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Benzoyl-Coa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Benzoyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe701 b:0.8 occ:1.00 FE3 A:SF4701 0.0 0.8 1.0 SG A:CYS306 2.3 98.4 1.0 S1 A:SF4701 2.3 46.4 1.0 S2 A:SF4701 2.3 52.5 1.0 S4 A:SF4701 2.3 66.3 1.0 FE1 A:SF4701 2.7 87.5 1.0 FE4 A:SF4701 2.7 56.7 1.0 FE2 A:SF4701 2.7 61.1 1.0 CB A:CYS306 3.0 44.3 1.0 N A:CYS306 3.8 48.2 1.0 S3 A:SF4701 3.9 51.5 1.0 CA A:CYS306 4.0 48.1 1.0 OG A:SER248 4.1 56.0 1.0 CB A:MET304 4.3 51.6 1.0 N A:SER248 4.4 59.9 1.0 NH1 A:ARG181 4.5 62.4 1.0 NH2 A:ARG181 4.5 65.8 1.0 CB A:SER248 4.7 49.1 1.0 SG A:CYS534 4.8 50.8 1.0 N A:LYS305 4.8 49.0 1.0 SG A:CYS299 4.8 61.4 1.0 C A:LYS305 4.9 49.0 1.0 SG A:CYS302 4.9 57.9 1.0 CA A:GLY247 4.9 60.0 1.0 CZ A:ARG181 4.9 67.8 1.0

Iron binding site 4 out of 64 in the Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Benzoyl-Coa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Benzoyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe701 b:56.7 occ:1.00 FE4 A:SF4701 0.0 56.7 1.0 S1 A:SF4701 2.3 46.4 1.0 SG A:CYS534 2.3 50.8 1.0 S2 A:SF4701 2.3 52.5 1.0 S3 A:SF4701 2.3 51.5 1.0 FE3 A:SF4701 2.7 0.8 1.0 FE2 A:SF4701 2.7 61.1 1.0 FE1 A:SF4701 2.7 87.5 1.0 CB A:CYS534 3.4 59.2 1.0 NH1 A:ARG77 3.7 41.3 1.0 S4 A:SF4701 3.9 66.3 1.0 NH2 A:ARG77 4.3 41.2 1.0 CZ A:ARG77 4.3 45.7 1.0 OG A:SER248 4.3 56.0 1.0 CA A:GLY536 4.5 49.7 1.0 SG A:CYS302 4.6 57.9 1.0 N A:GLY536 4.6 50.4 1.0 SG A:CYS306 4.6 98.4 1.0 CA A:CYS534 4.8 51.9 1.0 SG A:CYS299 4.8 61.4 1.0 N A:SER248 5.0 59.9 1.0

Iron binding site 5 out of 64 in the Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Benzoyl-Coa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Benzoyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe701 b:0.3 occ:1.00 FE1 B:SF4701 0.0 0.3 1.0 SG B:CYS299 2.3 79.5 1.0 S2 B:SF4701 2.3 88.6 1.0 S3 B:SF4701 2.3 79.7 1.0 S4 B:SF4701 2.3 0.1 1.0 FE4 B:SF4701 2.7 82.0 1.0 FE2 B:SF4701 2.7 94.9 1.0 FE3 B:SF4701 2.7 0.2 1.0 CB B:CYS299 3.0 81.0 1.0 N B:CYS299 3.6 80.0 1.0 NH1 B:ARG77 3.8 74.5 1.0 NH1 B:ARG181 3.8 98.8 1.0 CA B:CYS299 3.9 79.6 1.0 S1 B:SF4701 3.9 0.9 1.0 NH2 B:ARG181 4.1 0.6 1.0 CZ B:ARG181 4.1 0.4 1.0 NH2 B:ARG77 4.5 84.3 1.0 CZ B:ARG77 4.6 77.4 1.0 C B:SER298 4.6 78.0 1.0 SG B:CYS534 4.7 74.6 1.0 SG B:CYS302 4.8 79.4 1.0 CB B:CYS302 4.8 71.6 1.0 NE B:ARG181 4.9 0.5 1.0 C B:CYS299 4.9 73.8 1.0 SG B:CYS306 5.0 0.0 1.0

Iron binding site 6 out of 64 in the Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Benzoyl-Coa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Benzoyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe701 b:94.9 occ:1.00 FE2 B:SF4701 0.0 94.9 1.0 SG B:CYS302 2.3 79.4 1.0 S3 B:SF4701 2.3 79.7 1.0 S1 B:SF4701 2.3 0.9 1.0 S4 B:SF4701 2.3 0.1 1.0 FE4 B:SF4701 2.7 82.0 1.0 FE1 B:SF4701 2.7 0.3 1.0 FE3 B:SF4701 2.7 0.2 1.0 CB B:CYS302 3.1 71.6 1.0 S2 B:SF4701 3.9 88.6 1.0 CB B:MET304 3.9 76.7 1.0 CG B:MET304 4.3 77.1 1.0 CA B:CYS302 4.5 76.0 1.0 N B:MET304 4.6 85.7 1.0 SG B:CYS306 4.6 0.0 1.0 CB B:CYS299 4.7 81.0 1.0 CA B:MET304 4.7 82.7 1.0 SG B:CYS534 4.8 74.6 1.0 N B:CYS299 4.8 80.0 1.0 N B:LYS305 4.8 86.0 1.0 SG B:CYS299 4.8 79.5 1.0 C B:CYS302 4.8 81.0 1.0

Iron binding site 7 out of 64 in the Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Benzoyl-Coa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Benzoyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe701 b:0.2 occ:1.00 FE3 B:SF4701 0.0 0.2 1.0 S2 B:SF4701 2.3 88.6 1.0 S1 B:SF4701 2.3 0.9 1.0 S4 B:SF4701 2.3 0.1 1.0 SG B:CYS306 2.3 0.0 1.0 FE4 B:SF4701 2.7 82.0 1.0 FE2 B:SF4701 2.7 94.9 1.0 FE1 B:SF4701 2.7 0.3 1.0 CB B:CYS306 3.1 85.5 1.0 N B:CYS306 3.8 91.2 1.0 S3 B:SF4701 3.9 79.7 1.0 CA B:CYS306 4.1 88.3 1.0 OG B:SER248 4.2 90.9 1.0 CB B:MET304 4.2 76.7 1.0 N B:SER248 4.4 0.1 1.0 NH1 B:ARG181 4.5 98.8 1.0 NH2 B:ARG181 4.6 0.6 1.0 CB B:SER248 4.8 93.5 1.0 N B:LYS305 4.8 86.0 1.0 SG B:CYS302 4.8 79.4 1.0 C B:LYS305 4.8 91.8 1.0 SG B:CYS299 4.8 79.5 1.0 SG B:CYS534 4.9 74.6 1.0 CA B:GLY247 4.9 0.9 1.0 C B:MET304 4.9 87.2 1.0 CZ B:ARG181 4.9 0.4 1.0

Iron binding site 8 out of 64 in the Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Benzoyl-Coa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Benzoyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe701 b:82.0 occ:1.00 FE4 B:SF4701 0.0 82.0 1.0 SG B:CYS534 2.3 74.6 1.0 S1 B:SF4701 2.3 0.9 1.0 S2 B:SF4701 2.3 88.6 1.0 S3 B:SF4701 2.3 79.7 1.0 FE2 B:SF4701 2.7 94.9 1.0 FE3 B:SF4701 2.7 0.2 1.0 FE1 B:SF4701 2.7 0.3 1.0 CB B:CYS534 3.4 74.2 1.0 NH1 B:ARG77 3.5 74.5 1.0 S4 B:SF4701 3.9 0.1 1.0 NH2 B:ARG77 4.1 84.3 1.0 CZ B:ARG77 4.1 77.4 1.0 OG B:SER248 4.3 90.9 1.0 SG B:CYS299 4.6 79.5 1.0 CA B:GLY536 4.7 89.4 1.0 SG B:CYS306 4.7 0.0 1.0 SG B:CYS302 4.7 79.4 1.0 N B:GLY536 4.7 94.2 1.0 CA B:CYS534 4.8 77.5 1.0

Iron binding site 9 out of 64 in the Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Benzoyl-Coa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Benzoyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe701 b:79.6 occ:1.00 FE1 C:SF4701 0.0 79.6 1.0 S2 C:SF4701 2.3 58.0 1.0 S3 C:SF4701 2.3 49.5 1.0 S4 C:SF4701 2.3 64.1 1.0 SG C:CYS299 2.3 57.0 1.0 FE4 C:SF4701 2.7 51.6 1.0 FE3 C:SF4701 2.7 0.9 1.0 FE2 C:SF4701 2.7 52.8 1.0 CB C:CYS299 3.3 45.1 1.0 NH1 C:ARG181 3.7 49.2 1.0 N C:CYS299 3.8 47.6 1.0 NH1 C:ARG77 3.9 39.9 1.0 S1 C:SF4701 3.9 50.3 1.0 CA C:CYS299 4.1 46.0 1.0 NH2 C:ARG181 4.2 59.0 1.0 CZ C:ARG181 4.2 57.6 1.0 SG C:CYS534 4.6 56.6 1.0 NH2 C:ARG77 4.7 42.6 1.0 CZ C:ARG77 4.8 48.3 1.0 C C:SER298 4.8 49.5 1.0 SG C:CYS302 4.8 56.0 1.0 CB C:CYS302 4.8 38.6 1.0 SG C:CYS306 4.9 77.7 1.0 CB C:CYS306 5.0 49.0 1.0

Iron binding site 10 out of 64 in the Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Benzoyl-Coa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 10 of Active Site Complex Bambc of Benzoyl Coenzyme A Reductase in Complex with Benzoyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe701 b:52.8 occ:1.00 FE2 C:SF4701 0.0 52.8 1.0 SG C:CYS302 2.3 56.0 1.0 S1 C:SF4701 2.3 50.3 1.0 S4 C:SF4701 2.3 64.1 1.0 S3 C:SF4701 2.3 49.5 1.0 FE4 C:SF4701 2.7 51.6 1.0 FE3 C:SF4701 2.7 0.9 1.0 FE1 C:SF4701 2.7 79.6 1.0 CB C:CYS302 3.0 38.6 1.0 S2 C:SF4701 3.9 58.0 1.0 CB C:MET304 3.9 52.6 1.0 CG C:MET304 4.2 58.9 1.0 CA C:CYS302 4.5 53.2 1.0 N C:MET304 4.6 57.9 1.0 SG C:CYS534 4.8 56.6 1.0 SG C:CYS306 4.8 77.7 1.0 SG C:CYS299 4.8 57.0 1.0 C C:CYS302 4.8 52.7 1.0 CA C:MET304 4.8 55.2 1.0 CB C:CYS299 4.9 45.1 1.0 N C:CYS299 4.9 47.6 1.0

T.Weinert, S.G.Huwiler, J.W.Kung, S.Weidenweber, P.Hellwig, H.J.Stark, T.Biskup, S.Weber, J.J.Cotelesage, G.N.George, U.Ermler, M.Boll. Structural Basis of Enzymatic Benzene Ring Reduction. Nat.Chem.Biol. V. 11 586 2015.
ISSN: ESSN 1552-4469
PubMed: 26120796
DOI: 10.1038/NCHEMBIO.1849