Iron in PDB 4jjg: Crystal Structure of Fe-Hydrogenase From Methanothermobacter Marburgensis in Complex with Toluenesulfonylmethylisocyanide

All present enzymatic activity of Crystal Structure of Fe-Hydrogenase From Methanothermobacter Marburgensis in Complex with Toluenesulfonylmethylisocyanide:
1.12.98.2;

The structure of Crystal Structure of Fe-Hydrogenase From Methanothermobacter Marburgensis in Complex with Toluenesulfonylmethylisocyanide, PDB code: 4jjg was solved by H.Tamura, E.Warkentin, U.Ermler, S.Shima, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.50
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	141.880, 141.880, 95.480, 90.00, 90.00, 120.00
R / Rfree (%)	18.4 / 24.5

The binding sites of Iron atom in the Crystal Structure of Fe-Hydrogenase From Methanothermobacter Marburgensis in Complex with Toluenesulfonylmethylisocyanide (pdb code 4jjg). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Fe-Hydrogenase From Methanothermobacter Marburgensis in Complex with Toluenesulfonylmethylisocyanide, PDB code: 4jjg:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Fe-Hydrogenase From Methanothermobacter Marburgensis in Complex with Toluenesulfonylmethylisocyanide


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 Fe-Hydrogenase From Methanothermobacter Marburgensis in Complex with Toluenesulfonylmethylisocyanide within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:27.2 occ:0.90 FE A:FE9401 0.0 27.2 0.9 C1F A:FE9401 1.8 26.5 0.9 C2F A:FE9401 1.9 27.6 0.9 C1 A:IC9402 1.9 32.7 1.0 C8 A:FE9401 2.0 25.1 1.0 N1 A:FE9401 2.1 27.0 1.0 SG A:CYS172 2.7 32.3 1.0 N A:IC9402 2.7 41.8 1.0 O18 A:FE9401 2.7 23.3 1.0 O2 A:FE9401 2.9 32.1 1.0 C2 A:FE9401 2.9 29.4 1.0 C6 A:FE9401 3.0 25.9 1.0 O1F A:FE9401 3.0 26.0 0.9 O2F A:FE9401 3.1 28.2 0.9 C7 A:FE9401 3.1 24.9 1.0 CB A:CYS172 3.7 26.8 1.0 C2 A:IC9402 4.0 56.9 1.0 C3 A:FE9401 4.3 29.8 1.0 C5 A:FE9401 4.3 26.4 1.0 CH2 A:TRP144 4.4 20.6 1.0 CZ2 A:TRP144 4.4 21.0 1.0 C4 A:FE9401 4.8 28.3 1.0 CA A:CYS172 4.9 24.7 1.0 C9 A:IC9402 4.9 91.0 1.0 N A:CYS172 4.9 22.4 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Fe-Hydrogenase From Methanothermobacter Marburgensis in Complex with Toluenesulfonylmethylisocyanide


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 Fe-Hydrogenase From Methanothermobacter Marburgensis in Complex with Toluenesulfonylmethylisocyanide within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:33.8 occ:0.90 FE B:FE9401 0.0 33.8 0.9 C2F B:FE9401 1.8 34.4 0.9 C1F B:FE9401 1.9 35.4 0.9 C1 B:IC9402 1.9 39.2 1.0 C8 B:FE9401 2.0 33.4 1.0 N1 B:FE9401 2.0 35.0 1.0 SG B:CYS172 2.5 34.3 1.0 N B:IC9402 2.7 48.4 1.0 O18 B:FE9401 2.7 31.7 1.0 O2 B:FE9401 2.9 39.2 1.0 C2 B:FE9401 2.9 36.6 1.0 C6 B:FE9401 3.0 34.5 1.0 O2F B:FE9401 3.1 35.0 0.9 O1F B:FE9401 3.1 36.2 0.9 C7 B:FE9401 3.2 33.3 1.0 CB B:CYS172 3.7 30.7 1.0 C2 B:IC9402 4.0 65.1 1.0 C3 B:FE9401 4.2 36.9 1.0 C5 B:FE9401 4.3 35.2 1.0 CH2 B:TRP144 4.5 31.1 1.0 CZ2 B:TRP144 4.6 31.6 1.0 O B:HOH509 4.6 42.5 1.0 C4 B:FE9401 4.8 36.2 1.0 CA B:CYS172 4.8 30.0 1.0 C9 B:IC9402 4.8 96.0 1.0 N B:CYS172 4.9 29.5 1.0

H.Tamura, M.Salomone-Stagni, T.Fujishiro, E.Warkentin, W.Meyer-Klaucke, U.Ermler, S.Shima. Crystal Structures of [Fe]-Hydrogenase in Complex with Inhibitory Isocyanides: Implications For the H2 -Activation Site. Angew.Chem.Int.Ed.Engl. V. 52 9656 2013.
ISSN: ISSN 1433-7851
PubMed: 23873755
DOI: 10.1002/ANIE.201305089