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Iron in PDB 3wve: Crystal Structure of Nitrile Hydratase Mutant BR56K Complexed with Trimethylacetonitrile, Before Photo-Activation

Enzymatic activity of Crystal Structure of Nitrile Hydratase Mutant BR56K Complexed with Trimethylacetonitrile, Before Photo-Activation

All present enzymatic activity of Crystal Structure of Nitrile Hydratase Mutant BR56K Complexed with Trimethylacetonitrile, Before Photo-Activation:
4.2.1.84;

Protein crystallography data

The structure of Crystal Structure of Nitrile Hydratase Mutant BR56K Complexed with Trimethylacetonitrile, Before Photo-Activation, PDB code: 3wve 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) 29.91 / 1.57
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 113.742, 59.829, 81.464, 90.00, 125.21, 90.00
R / Rfree (%) 13 / 17.1

Other elements in 3wve:

The structure of Crystal Structure of Nitrile Hydratase Mutant BR56K Complexed with Trimethylacetonitrile, Before Photo-Activation also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms
Chlorine (Cl) 4 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Nitrile Hydratase Mutant BR56K Complexed with Trimethylacetonitrile, Before Photo-Activation (pdb code 3wve). 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 Complexed with Trimethylacetonitrile, Before Photo-Activation, PDB code: 3wve:

Iron binding site 1 out of 1 in 3wve

Go back to Iron Binding Sites List in 3wve
Iron binding site 1 out of 1 in the Crystal Structure of Nitrile Hydratase Mutant BR56K Complexed with Trimethylacetonitrile, Before Photo-Activation


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 Complexed with Trimethylacetonitrile, Before Photo-Activation within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe301

b:11.1
occ:1.00
 N A:CSO114 2.0 9.1 1.0
N A:NO302 2.0 15.0 1.0
N A:SER113 2.0 9.6 1.0
SG A:CSD112 2.2 10.7 1.0
SG A:CSO114 2.2 13.3 1.0
SG A:CYS109 2.3 10.6 1.0
C A:SER113 2.8 10.9 1.0
CA A:SER113 2.9 9.8 1.0
O A:NO302 2.9 27.2 1.0
CA A:CSO114 2.9 11.1 1.0
CB A:CSO114 3.1 9.8 1.0
C A:CSD112 3.1 10.4 1.0
OD1 A:CSD112 3.1 11.9 1.0
CB A:CSD112 3.1 9.6 1.0
OD2 A:CSD112 3.1 11.0 1.0
OD A:CSO114 3.3 17.4 0.0
CB A:CYS109 3.3 10.0 1.0
CA A:CSD112 3.5 9.8 1.0
OG A:SER113 3.8 14.1 1.0
CB A:SER113 3.9 10.4 1.0
N A:CSD112 3.9 9.7 1.0
O A:SER113 4.0 10.0 1.0
O A:CSD112 4.2 10.7 1.0
C A:CSO114 4.3 11.6 1.0
NH2 B:ARG141 4.7 13.6 1.0
CA A:CYS109 4.7 9.6 1.0
O A:CSO114 4.8 10.8 1.0
C A:LEU111 4.9 10.2 1.0
O A:CYS109 4.9 10.7 1.0

Reference:

Y.Yamanaka, Y.Kato, K.Hashimoto, K.Iida, K.Nagasawa, H.Nakayama, N.Dohmae, K.Noguchi, T.Noguchi, M.Yohda, M.Odaka. Time-Resolved Crystallography of the Reaction Intermediate of Nitrile Hydratase: Revealing A Role For the Cysteinesulfenic Acid Ligand As A Catalytic Nucleophile. Angew.Chem.Int.Ed.Engl. V. 54 10763 2015.
ISSN: ISSN 1433-7851
PubMed: 26333053
DOI: 10.1002/ANIE.201502731
Page generated: Tue Aug 5 08:31:27 2025

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