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Iron in PDB 3x26: Crystal Structure of Nitrile Hydratase Mutant BR56K Complexed with Trimethylacetonitrile, Photo-Activated For 5 Min

Enzymatic activity of Crystal Structure of Nitrile Hydratase Mutant BR56K Complexed with Trimethylacetonitrile, Photo-Activated For 5 Min

All present enzymatic activity of Crystal Structure of Nitrile Hydratase Mutant BR56K Complexed with Trimethylacetonitrile, Photo-Activated For 5 Min:
4.2.1.84;

Protein crystallography data

The structure of Crystal Structure of Nitrile Hydratase Mutant BR56K Complexed with Trimethylacetonitrile, Photo-Activated For 5 Min, PDB code: 3x26 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) 24.67 / 1.34
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 113.861, 59.953, 81.594, 90.00, 125.08, 90.00
R / Rfree (%) 17.3 / 19.4

Other elements in 3x26:

The structure of Crystal Structure of Nitrile Hydratase Mutant BR56K Complexed with Trimethylacetonitrile, Photo-Activated For 5 Min 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, Photo-Activated For 5 Min (pdb code 3x26). 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, Photo-Activated For 5 Min, PDB code: 3x26:

Iron binding site 1 out of 1 in 3x26

Go back to Iron Binding Sites List in 3x26
Iron binding site 1 out of 1 in the Crystal Structure of Nitrile Hydratase Mutant BR56K Complexed with Trimethylacetonitrile, Photo-Activated For 5 Min


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, Photo-Activated For 5 Min within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe301

b:9.4
occ:0.90
 O A:HOH556 2.0 16.7 1.0
N A:CSO114 2.0 10.7 1.0
N A:SER113 2.0 9.9 1.0
SG A:CSD112 2.2 10.6 1.0
SG A:CSO114 2.2 12.6 1.0
SG A:CYS109 2.3 10.9 1.0
C A:SER113 2.8 10.2 1.0
CA A:SER113 2.9 9.5 1.0
CA A:CSO114 2.9 10.6 1.0
CB A:CSO114 3.0 11.2 1.0
C A:CSD112 3.1 9.1 1.0
CB A:CSD112 3.1 9.7 1.0
OD1 A:CSD112 3.1 10.9 1.0
OD2 A:CSD112 3.1 11.5 1.0
OD A:CSO114 3.2 16.1 1.0
CB A:CYS109 3.3 10.6 1.0
CA A:CSD112 3.5 9.3 1.0
OG A:SER113 3.7 12.3 1.0
CB A:SER113 3.9 10.3 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 9.9 1.0
C A:CSO114 4.3 11.6 1.0
O A:HOH522 4.6 31.7 1.0
CA A:CYS109 4.7 9.7 1.0
O A:CSO114 4.7 11.2 1.0
NH2 B:ARG141 4.8 11.4 1.0
O A:HOH429 4.8 16.4 1.0
C A:LEU111 4.9 9.7 1.0
O A:CYS109 4.9 10.4 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: Sun Aug 4 22:58:37 2024

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