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Chlorine in PDB 3r3u: Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Wt/Apo

Enzymatic activity of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Wt/Apo

All present enzymatic activity of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Wt/Apo:
3.8.1.3;

Protein crystallography data

The structure of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Wt/Apo, PDB code: 3r3u was solved by P.W.Y.Chan, A.F.Yakunin, E.A.Edwards, E.F.Pai, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 90.17 / 1.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 80.230, 122.700, 132.660, 90.00, 90.00, 90.00
R / Rfree (%) 17 / 20.2

Other elements in 3r3u:

The structure of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Wt/Apo also contains other interesting chemical elements:

Nickel (Ni) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Wt/Apo (pdb code 3r3u). 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 the Fluoroacetate Dehalogenase RPA1163 - Wt/Apo, PDB code: 3r3u:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3r3u

Go back to Chlorine Binding Sites List in 3r3u
Chlorine binding site 1 out of 4 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Wt/Apo


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 the Fluoroacetate Dehalogenase RPA1163 - Wt/Apo within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl306

b:32.4
occ:1.00
 N A:GLY125 3.1 19.9 1.0
C A:SER123 3.5 17.8 0.5
CA A:SER123 3.5 19.3 0.5
C A:SER123 3.6 16.9 0.5
CA A:GLY125 3.6 19.3 1.0
CD A:PRO124 3.6 20.4 1.0
N A:PRO124 3.6 19.1 1.0
CA A:SER123 3.6 18.1 0.5
O A:SER123 4.0 18.0 0.5
O A:SER123 4.1 17.1 0.5
CB A:SER123 4.1 19.9 0.5
CG A:PRO124 4.1 20.2 1.0
C A:PRO124 4.2 18.9 1.0
CA A:PRO124 4.4 19.7 1.0
CB A:SER123 4.5 17.7 0.5
C A:GLY125 4.5 18.8 1.0
N A:ARG126 4.5 18.4 1.0
N A:SER123 4.7 19.0 0.5
N A:SER123 4.8 18.3 0.5
O A:ASP122 4.8 20.5 1.0
CB A:PRO124 4.9 19.5 1.0

Chlorine binding site 2 out of 4 in 3r3u

Go back to Chlorine Binding Sites List in 3r3u
Chlorine binding site 2 out of 4 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Wt/Apo


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 the Fluoroacetate Dehalogenase RPA1163 - Wt/Apo within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl306

b:26.6
occ:1.00
 N B:GLY125 3.1 17.7 1.0
O B:HOH493 3.2 31.7 1.0
CA B:SER123 3.5 14.9 0.5
C B:SER123 3.5 14.9 0.5
C B:SER123 3.6 15.2 0.5
CA B:SER123 3.6 15.4 0.5
CD B:PRO124 3.6 17.8 1.0
N B:PRO124 3.6 16.7 1.0
CA B:GLY125 3.7 17.2 1.0
CG B:PRO124 4.0 18.8 1.0
CB B:SER123 4.1 14.9 0.5
O B:SER123 4.1 13.8 0.5
O B:SER123 4.2 14.1 0.5
C B:PRO124 4.3 18.4 1.0
CB B:SER123 4.3 16.0 0.5
CA B:PRO124 4.5 15.8 1.0
C B:GLY125 4.5 18.6 1.0
N B:ARG126 4.6 16.8 1.0
O B:HOH968 4.6 41.9 1.0
O B:ASP122 4.7 16.1 1.0
N B:SER123 4.7 13.9 0.5
N B:SER123 4.8 14.3 0.5
CB B:PRO124 4.9 17.6 1.0

Chlorine binding site 3 out of 4 in 3r3u

Go back to Chlorine Binding Sites List in 3r3u
Chlorine binding site 3 out of 4 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Wt/Apo


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 the Fluoroacetate Dehalogenase RPA1163 - Wt/Apo within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl306

b:38.2
occ:1.00
 N C:GLY125 3.0 26.6 1.0
CA C:GLY125 3.5 27.2 1.0
CD C:PRO124 3.5 24.0 1.0
C C:SER123 3.5 23.0 0.5
N C:PRO124 3.5 23.2 1.0
CA C:SER123 3.6 23.9 0.5
C C:SER123 3.6 22.0 0.5
CA C:SER123 3.7 21.8 0.5
CG C:PRO124 3.9 23.7 1.0
C C:PRO124 4.1 25.6 1.0
O C:SER123 4.1 24.4 0.5
O C:SER123 4.2 23.3 0.5
CB C:SER123 4.2 23.0 0.5
CA C:PRO124 4.3 24.5 1.0
CB C:SER123 4.4 20.8 0.5
C C:GLY125 4.5 26.2 1.0
N C:ARG126 4.6 25.4 1.0
O C:ASP122 4.8 22.4 1.0
CB C:PRO124 4.8 25.7 1.0
N C:SER123 4.8 23.1 0.5
N C:SER123 4.8 22.0 0.5
O C:HOH438 4.9 32.4 1.0

Chlorine binding site 4 out of 4 in 3r3u

Go back to Chlorine Binding Sites List in 3r3u
Chlorine binding site 4 out of 4 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Wt/Apo


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 the Fluoroacetate Dehalogenase RPA1163 - Wt/Apo within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl305

b:30.6
occ:1.00
 N D:GLY125 3.4 30.1 1.0
CD D:PRO124 3.6 22.6 1.0
CA D:SER123 3.6 24.9 1.0
C D:SER123 3.7 22.2 1.0
N D:PRO124 3.7 24.6 1.0
CA D:GLY125 3.9 27.9 1.0
CB D:SER123 4.2 26.0 1.0
O D:SER123 4.3 25.0 1.0
CG D:PRO124 4.3 26.1 1.0
C D:PRO124 4.4 29.0 1.0
CA D:PRO124 4.6 26.1 1.0
O D:ASP122 4.7 26.3 1.0
C D:GLY125 4.7 29.1 1.0
N D:SER123 4.8 24.9 1.0
N D:ARG126 4.8 25.5 1.0
OG D:SER123 4.9 26.2 1.0

Reference:

P.W.Chan, A.F.Yakunin, E.A.Edwards, E.F.Pai. Mapping the Reaction Coordinates of Enzymatic Defluorination. J.Am.Chem.Soc. V. 133 7461 2011.
ISSN: ISSN 0002-7863
PubMed: 21510690
DOI: 10.1021/JA200277D
Page generated: Fri Jul 11 09:40:04 2025

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