Iron in PDB 4jjf: Crystal Structure of Fe-Hydrogenase From Methanothermobacter Marburgensis in Complex with 2-Naphthylisocyanide

All present enzymatic activity of Crystal Structure of Fe-Hydrogenase From Methanothermobacter Marburgensis in Complex with 2-Naphthylisocyanide:
1.12.98.2;

The structure of Crystal Structure of Fe-Hydrogenase From Methanothermobacter Marburgensis in Complex with 2-Naphthylisocyanide, PDB code: 4jjf 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 / 2.20
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	141.180, 141.180, 96.460, 90.00, 90.00, 120.00
R / Rfree (%)	17.1 / 22.3

The binding sites of Iron atom in the Crystal Structure of Fe-Hydrogenase From Methanothermobacter Marburgensis in Complex with 2-Naphthylisocyanide (pdb code 4jjf). 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 2-Naphthylisocyanide, PDB code: 4jjf:
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 2-Naphthylisocyanide


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 2-Naphthylisocyanide within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:33.6 occ:0.90 FE A:FE9401 0.0 33.6 0.9 C1F A:FE9401 1.9 30.7 0.9 C2F A:FE9401 1.9 34.1 0.9 C1B A:N2I402 1.9 39.3 1.0 C8 A:FE9401 2.0 30.5 1.0 N1 A:FE9401 2.1 30.4 1.0 SG A:CYS172 2.5 32.5 1.0 O18 A:FE9401 2.8 28.6 1.0 N1B A:N2I402 2.8 47.4 1.0 C6 A:FE9401 3.0 27.3 1.0 O2 A:FE9401 3.0 37.7 1.0 C2 A:FE9401 3.0 32.9 1.0 C7 A:FE9401 3.1 29.2 1.0 O1F A:FE9401 3.1 31.9 0.9 O2F A:FE9401 3.1 33.3 0.9 C2 A:N2I402 3.3 62.1 1.0 C1 A:N2I402 3.5 60.1 1.0 CB A:CYS172 3.7 29.0 1.0 C5 A:FE9401 4.3 27.4 1.0 C3 A:N2I402 4.3 63.0 1.0 C3 A:FE9401 4.4 31.6 1.0 CH2 A:TRP144 4.4 21.2 1.0 CZ2 A:TRP144 4.5 22.1 1.0 C8A A:N2I402 4.6 65.5 1.0 N A:CYS172 4.8 23.9 1.0 CA A:CYS172 4.8 26.1 1.0 C4 A:FE9401 4.9 29.0 1.0 O A:ALA206 4.9 27.6 1.0

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


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 2-Naphthylisocyanide within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:36.7 occ:0.90 FE B:FE9401 0.0 36.7 0.9 C1F B:FE9401 1.9 39.0 0.9 C2F B:FE9401 1.9 37.6 0.9 C1B B:N2I402 1.9 43.5 1.0 C8 B:FE9401 2.0 37.6 1.0 N1 B:FE9401 2.1 38.5 1.0 SG B:CYS172 2.4 38.8 1.0 O18 B:FE9401 2.8 36.2 1.0 N1B B:N2I402 2.8 50.6 1.0 C6 B:FE9401 3.0 35.2 1.0 O2 B:FE9401 3.0 43.6 1.0 C2 B:FE9401 3.0 39.9 1.0 C7 B:FE9401 3.1 36.3 1.0 O1F B:FE9401 3.1 40.3 0.9 O2F B:FE9401 3.1 39.3 0.9 C2 B:N2I402 3.4 58.7 1.0 C1 B:N2I402 3.5 61.0 1.0 CB B:CYS172 3.6 32.2 1.0 C5 B:FE9401 4.3 35.7 1.0 C3 B:FE9401 4.3 38.4 1.0 CH2 B:TRP144 4.4 28.3 1.0 C3 B:N2I402 4.5 56.7 1.0 CZ2 B:TRP144 4.5 28.5 1.0 C8A B:N2I402 4.7 64.5 1.0 CA B:CYS172 4.7 31.5 1.0 N B:CYS172 4.8 29.8 1.0 C4 B:FE9401 4.8 36.0 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