Iron in PDB 1ru3: Crystal Structure of the Monomeric Acetyl-Coa Synthase From Carboxydothermus Hydrogenoformans

The structure of Crystal Structure of the Monomeric Acetyl-Coa Synthase From Carboxydothermus Hydrogenoformans, PDB code: 1ru3 was solved by V.Svetlitchnyi, H.Dobbek, W.Meyer-Klaucke, T.Meins, B.Thiele, P.Rmer, R.Huber, O.Meyer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.20
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	200.310, 200.310, 169.410, 90.00, 90.00, 120.00
R / Rfree (%)	23.7 / 27.4

The structure of Crystal Structure of the Monomeric Acetyl-Coa Synthase From Carboxydothermus Hydrogenoformans also contains other interesting chemical elements:

Nickel

(Ni)

2 atoms

The binding sites of Iron atom in the Crystal Structure of the Monomeric Acetyl-Coa Synthase From Carboxydothermus Hydrogenoformans (pdb code 1ru3). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of the Monomeric Acetyl-Coa Synthase From Carboxydothermus Hydrogenoformans, PDB code: 1ru3:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of the Monomeric Acetyl-Coa Synthase From Carboxydothermus Hydrogenoformans


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of the Monomeric Acetyl-Coa Synthase From Carboxydothermus Hydrogenoformans within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe733 b:48.6 occ:1.00 FE1 A:SF4733 0.0 48.6 1.0 SG A:CYS509 2.2 49.0 1.0 S4 A:SF4733 2.3 44.2 1.0 S3 A:SF4733 2.4 46.6 1.0 S2 A:SF4733 2.4 47.5 1.0 FE2 A:SF4733 2.7 47.7 1.0 FE3 A:SF4733 2.7 48.8 1.0 FE4 A:SF4733 2.8 46.4 1.0 CB A:CYS509 3.1 36.1 1.0 CD1 A:ILE534 3.5 68.4 1.0 S1 A:SF4733 3.9 48.1 1.0 CB A:LEU511 4.0 50.4 1.0 CA A:CYS509 4.3 39.9 1.0 C A:CYS509 4.4 47.1 1.0 N A:LEU511 4.5 43.2 1.0 CD1 A:LEU511 4.6 53.2 1.0 O A:CYS509 4.6 45.7 1.0 CG1 A:ILE534 4.7 58.2 1.0 CG A:LEU511 4.7 56.7 1.0 SG A:CYS521 4.8 45.3 1.0 CB A:CYS521 4.8 31.4 1.0 SG A:CYS512 4.8 45.8 1.0 CA A:LEU511 4.8 44.0 1.0 N A:CYS512 4.8 44.2 1.0 SG A:CYS531 4.9 47.3 1.0 N A:LEU510 5.0 43.9 1.0

Iron binding site 2 out of 4 in the Crystal Structure of the Monomeric Acetyl-Coa Synthase From Carboxydothermus Hydrogenoformans


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of the Monomeric Acetyl-Coa Synthase From Carboxydothermus Hydrogenoformans within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe733 b:47.7 occ:1.00 FE2 A:SF4733 0.0 47.7 1.0 S4 A:SF4733 2.3 44.2 1.0 S1 A:SF4733 2.3 48.1 1.0 S3 A:SF4733 2.4 46.6 1.0 SG A:CYS521 2.4 45.3 1.0 FE1 A:SF4733 2.7 48.6 1.0 FE3 A:SF4733 2.7 48.8 1.0 FE4 A:SF4733 2.7 46.4 1.0 CB A:CYS521 3.2 31.4 1.0 S2 A:SF4733 4.0 47.5 1.0 NE2 A:HIS519 4.0 33.9 1.0 CB A:CYS509 4.3 36.1 1.0 SG A:CYS509 4.5 49.0 1.0 CG A:LEU530 4.5 36.1 1.0 N A:LEU530 4.6 43.8 1.0 CA A:CYS521 4.6 32.0 1.0 CD2 A:HIS519 4.7 31.7 1.0 CA A:GLY529 4.7 38.3 1.0 SG A:CYS598 4.7 41.0 1.0 NI A:NI734 4.7 53.5 1.0 CD2 A:LEU530 4.8 47.0 1.0 SG A:CYS531 4.8 47.3 1.0 O A:HOH861 4.8 51.1 1.0 O A:CYS509 5.0 45.7 1.0 SG A:CYS512 5.0 45.8 1.0 N A:CYS521 5.0 33.0 1.0

Iron binding site 3 out of 4 in the Crystal Structure of the Monomeric Acetyl-Coa Synthase From Carboxydothermus Hydrogenoformans


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of the Monomeric Acetyl-Coa Synthase From Carboxydothermus Hydrogenoformans within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe733 b:48.8 occ:1.00 FE3 A:SF4733 0.0 48.8 1.0 S4 A:SF4733 2.2 44.2 1.0 S1 A:SF4733 2.3 48.1 1.0 SG A:CYS531 2.3 47.3 1.0 S2 A:SF4733 2.4 47.5 1.0 FE2 A:SF4733 2.7 47.7 1.0 FE4 A:SF4733 2.7 46.4 1.0 FE1 A:SF4733 2.7 48.6 1.0 CB A:CYS531 3.3 32.5 1.0 CD1 A:ILE534 3.9 68.4 1.0 S3 A:SF4733 4.0 46.6 1.0 N A:CYS531 4.1 40.2 1.0 CA A:CYS531 4.3 47.9 1.0 CG1 A:ILE534 4.3 58.2 1.0 NI A:NI734 4.5 53.5 1.0 CB A:ILE534 4.6 59.5 1.0 CA A:GLY529 4.7 38.3 1.0 C A:GLY529 4.7 44.8 1.0 N A:LEU530 4.8 43.8 1.0 SG A:CYS509 4.8 49.0 1.0 SG A:CYS521 4.8 45.3 1.0 SG A:CYS512 4.9 45.8 1.0 O A:HOH736 5.0 46.1 1.0

Iron binding site 4 out of 4 in the Crystal Structure of the Monomeric Acetyl-Coa Synthase From Carboxydothermus Hydrogenoformans


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of the Monomeric Acetyl-Coa Synthase From Carboxydothermus Hydrogenoformans within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe733 b:46.4 occ:1.00 FE4 A:SF4733 0.0 46.4 1.0 S1 A:SF4733 2.2 48.1 1.0 S3 A:SF4733 2.3 46.6 1.0 S2 A:SF4733 2.4 47.5 1.0 SG A:CYS512 2.4 45.8 1.0 NI A:NI734 2.7 53.5 1.0 FE3 A:SF4733 2.7 48.8 1.0 FE2 A:SF4733 2.7 47.7 1.0 FE1 A:SF4733 2.8 48.6 1.0 CB A:CYS512 3.5 41.6 1.0 SG A:CYS598 3.8 41.0 1.0 S4 A:SF4733 3.9 44.2 1.0 O A:HOH736 4.0 46.1 1.0 N A:CYS512 4.1 44.2 1.0 SG A:CYS600 4.3 40.3 1.0 CA A:CYS512 4.4 38.5 1.0 SG A:CYS531 4.6 47.3 1.0 CB A:LEU511 4.7 50.4 1.0 CB A:CYS531 4.7 32.5 1.0 SG A:CYS509 4.8 49.0 1.0 C A:LEU511 4.9 48.5 1.0 SG A:CYS521 4.9 45.3 1.0 CB A:CYS598 5.0 36.7 1.0 O A:HOH748 5.0 40.7 1.0

V.Svetlitchnyi, H.Dobbek, W.Meyer-Klaucke, T.Meins, B.Thiele, P.Rmer, R.Huber, O.Meyer. A Functional Ni-Ni-[4FE-4S] Cluster in the Monomeric Acetyl-Coa Synthase From Carboxydothermus Hydrogenoformans Proc.Natl.Acad.Sci.Usa V. 101 446 2004.
ISSN: ISSN 0027-8424
PubMed: 14699043
DOI: 10.1073/PNAS.0304262101