Iron in PDB 3x28: Crystal Structure of Nitrile Hydratase Mutant BR56K

All present enzymatic activity of Crystal Structure of Nitrile Hydratase Mutant BR56K:
4.2.1.84;

The structure of Crystal Structure of Nitrile Hydratase Mutant BR56K, PDB code: 3x28 was solved by Y.Yamanaka, K.Hashimoto, K.Noguchi, M.Yohda, M.Odaka, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.17 / 1.65
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	114.786, 60.579, 81.996, 90.00, 124.97, 90.00
R / Rfree (%)	18 / 21.8

The structure of Crystal Structure of Nitrile Hydratase Mutant BR56K also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Iron atom in the Crystal Structure of Nitrile Hydratase Mutant BR56K (pdb code 3x28). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Crystal Structure of Nitrile Hydratase Mutant BR56K, PDB code: 3x28:

Iron binding site 1 out of 1 in the Crystal Structure of Nitrile Hydratase Mutant BR56K


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 Nitrile Hydratase Mutant BR56K within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe300 b:9.6 occ:0.90 O A:HOH417 2.0 12.8 1.0 N A:CSO114 2.0 11.3 1.0 N A:SER113 2.1 10.3 1.0 SG A:CSD112 2.1 10.5 1.0 SG A:CSO114 2.3 15.6 1.0 SG A:CYS109 2.3 11.6 1.0 C A:SER113 2.9 11.3 1.0 CA A:CSO114 2.9 12.9 1.0 CA A:SER113 2.9 11.0 1.0 CB A:CSO114 3.0 11.6 1.0 C A:CSD112 3.1 10.7 1.0 OD1 A:CSD112 3.1 12.4 1.0 OD A:CSO114 3.1 17.4 1.0 CB A:CSD112 3.1 10.5 1.0 OD2 A:CSD112 3.2 10.6 1.0 CB A:CYS109 3.3 10.1 1.0 CA A:CSD112 3.4 9.4 1.0 OG A:SER113 3.5 16.6 1.0 CB A:SER113 3.9 12.6 1.0 N A:CSD112 3.9 9.6 1.0 O A:SER113 4.0 10.7 1.0 O A:CSD112 4.2 9.9 1.0 C A:CSO114 4.3 12.0 1.0 CA A:CYS109 4.7 9.8 1.0 O A:CSO114 4.7 12.9 1.0 NH2 B:ARG141 4.8 11.1 1.0 C A:LEU111 4.9 9.7 1.0 O A:CYS109 4.9 8.6 1.0

Y.Yamanaka, K.Hashimoto, K.Noguchi, M.Yohda, M.Odaka. Reaction Intermediate of Nitrile Hydratase Determined By Time-Resolved Crystallography Reveals the Cysteine-Sulfenic Acid Ligand to Be A Catalytic Nucleophile To Be Published.