Atomistry » Chlorine » PDB 3wns-3x1v » 3wve
Atomistry »
  Chlorine »
    PDB 3wns-3x1v »
      3wve »

Chlorine 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
Iron (Fe) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Nitrile Hydratase Mutant BR56K Complexed with Trimethylacetonitrile, Before Photo-Activation, PDB code: 3wve:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3wve

Go back to Chlorine Binding Sites List in 3wve
Chlorine binding site 1 out of 4 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 Chlorine with other atoms in the Cl 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:Cl304

b:17.4
occ:1.00
 O B:HOH484 3.0 22.8 1.0
O B:HOH489 3.2 21.0 1.0
N A:TRP126 3.4 11.2 1.0
CD1 A:TRP126 3.5 11.3 1.0
CB A:THR125 3.7 14.9 1.0
N A:THR125 3.8 13.2 1.0
CG2 B:ILE24 3.9 20.6 1.0
O A:HOH485 4.0 28.4 1.0
CB A:TRP126 4.0 11.5 1.0
CA A:THR125 4.1 12.4 1.0
CG A:TRP126 4.2 12.5 1.0
C A:THR125 4.2 11.3 1.0
CB B:ILE24 4.2 19.9 1.0
CA A:TRP126 4.3 11.3 1.0
CB A:PRO124 4.4 15.9 1.0
O B:PRO17 4.4 14.8 1.0
OG1 A:THR125 4.4 19.4 1.0
C A:PRO124 4.6 13.1 1.0
CG2 A:THR125 4.6 18.2 1.0
CA B:ILE24 4.6 22.9 1.0
NE1 A:TRP126 4.7 12.5 1.0
ND1 B:HIS18 4.7 14.4 1.0
CA A:PRO124 4.9 15.0 1.0
O B:ILE24 4.9 24.6 1.0

Chlorine binding site 2 out of 4 in 3wve

Go back to Chlorine Binding Sites List in 3wve
Chlorine binding site 2 out of 4 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 Chlorine with other atoms in the Cl binding site number 2 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:Cl305

b:35.8
occ:1.00
 N A:LYS192 3.1 15.0 1.0
O B:HOH569 3.4 31.1 1.0
NH1 A:ARG54 3.6 39.6 1.0
CA A:THR191 3.7 15.9 1.0
CB A:LYS192 3.8 14.3 1.0
CB A:THR191 3.9 15.3 1.0
C A:THR191 3.9 14.0 1.0
CA A:LYS192 4.1 13.8 1.0
O A:HOH454 4.1 17.1 1.0
CG A:PRO53 4.3 13.6 1.0
CG2 A:THR191 4.5 17.3 1.0
CZ A:ARG54 4.7 55.5 1.0
CB A:PRO53 4.7 14.4 1.0

Chlorine binding site 3 out of 4 in 3wve

Go back to Chlorine Binding Sites List in 3wve
Chlorine binding site 3 out of 4 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 Chlorine with other atoms in the Cl binding site number 3 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:Cl306

b:25.1
occ:1.00
 OG A:SER19 2.9 26.3 1.0
NE1 A:TRP23 3.3 17.3 1.0
CB B:GLU31 3.7 21.1 1.0
N B:TRP32 3.7 14.7 1.0
CD1 B:TRP32 3.7 13.8 1.0
CB A:SER19 3.8 17.7 1.0
CB B:TRP32 3.9 14.3 1.0
CD1 A:TRP23 3.9 14.8 1.0
O B:HOH507 4.0 28.4 1.0
C B:GLU31 4.0 16.9 1.0
CA B:GLU31 4.1 17.0 1.0
N B:GLU31 4.1 16.4 1.0
CG B:TRP32 4.2 12.8 1.0
CA B:TRP32 4.3 15.0 1.0
CE2 A:TRP23 4.5 17.5 1.0
CA A:SER19 4.7 13.4 1.0
O B:GLU31 4.7 18.2 1.0
CG B:GLU31 4.8 26.1 1.0
NE1 B:TRP32 4.9 14.9 1.0
CZ2 A:TRP23 5.0 18.5 1.0

Chlorine binding site 4 out of 4 in 3wve

Go back to Chlorine Binding Sites List in 3wve
Chlorine binding site 4 out of 4 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 Chlorine with other atoms in the Cl binding site number 4 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
B:Cl303

b:24.2
occ:1.00
 OG1 B:THR121 3.1 29.6 1.0
NH2 B:ARG132 3.2 27.3 1.0
O B:HOH488 3.3 21.6 1.0
O B:LEU208 3.6 19.0 1.0
CD B:PRO210 3.8 24.6 1.0
CB B:THR121 3.8 27.7 1.0
CA B:GLU209 3.8 18.1 1.0
N B:THR121 3.9 23.9 1.0
CA B:THR120 4.1 26.9 1.0
C B:THR120 4.2 28.7 1.0
CB B:GLU209 4.2 20.4 1.0
CZ B:ARG132 4.3 22.4 1.0
C B:LEU208 4.5 16.1 1.0
CA B:THR121 4.5 25.7 1.0
O B:GLU119 4.6 30.6 1.0
NE B:ARG132 4.6 20.4 1.0
CZ B:PHE123 4.6 24.6 1.0
N B:GLU209 4.7 19.7 1.0
N B:PRO210 4.7 21.9 1.0
C B:GLU209 4.8 19.0 1.0
CG B:PRO210 4.8 24.3 1.0
N B:THR120 4.9 28.9 1.0
O B:THR120 5.0 29.2 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: Fri Jul 11 12:08:24 2025

Last articles

Cl in 8ALM
Cl in 8ALH
Cl in 8AEV
Cl in 8AKA
Cl in 8AKF
Cl in 8AKC
Cl in 8AK9
Cl in 8AK8
Cl in 8AK7
Cl in 8AJP
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy