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Chlorine in PDB 3r3x: Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Bromoacetate

Enzymatic activity of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Bromoacetate

All present enzymatic activity of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Bromoacetate:
3.8.1.3;

Protein crystallography data

The structure of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Bromoacetate, PDB code: 3r3x 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) 19.76 / 1.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.260, 80.170, 85.540, 90.00, 103.19, 90.00
R / Rfree (%) 19 / 23.4

Other elements in 3r3x:

The structure of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Bromoacetate also contains other interesting chemical elements:

Bromine (Br) 1 atom
Calcium (Ca) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Bromoacetate (pdb code 3r3x). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Bromoacetate, PDB code: 3r3x:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 3r3x

Go back to Chlorine Binding Sites List in 3r3x
Chlorine binding site 1 out of 5 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Bromoacetate


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 - ASP110ASN/Bromoacetate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl307

b:10.5
occ:0.20
 O2 A:BXA305 0.2 9.3 0.8
C1 A:BXA305 1.2 11.4 0.8
C2 A:BXA305 2.2 12.9 0.8
O1 A:BXA305 2.2 8.7 0.8
NE A:ARG114 2.9 4.7 1.0
NH1 A:ARG114 3.0 7.5 1.0
CZ A:ARG114 3.4 8.8 1.0
CA A:ASN110 3.6 5.6 1.0
CG A:ASN110 3.6 7.7 1.0
C A:ASN110 3.6 6.0 1.0
OD1 A:ASN110 3.7 4.8 1.0
NH1 A:ARG111 3.8 7.1 1.0
BR2 A:BXA305 3.9 23.1 0.8
ND2 A:ASN110 3.9 9.8 1.0
N A:ARG111 3.9 5.6 1.0
CD A:ARG114 4.0 5.6 1.0
CG2 A:ILE135 4.1 7.5 1.0
O A:HOH379 4.1 16.2 1.0
CD A:ARG111 4.1 4.6 1.0
CB A:ASN110 4.1 5.8 1.0
O A:ASN110 4.2 5.5 1.0
O A:HOH330 4.2 25.6 1.0
CZ2 A:TRP156 4.2 14.0 1.0
CG A:ARG114 4.6 3.6 1.0
CA A:ARG111 4.6 5.0 1.0
NH2 A:ARG114 4.7 6.0 1.0
CZ A:ARG111 4.8 7.7 1.0
OH A:TYR219 4.8 8.2 1.0
N A:ASN110 4.8 5.9 1.0
NE A:ARG111 4.9 8.9 1.0
NE1 A:TRP156 4.9 16.3 1.0
CE2 A:TRP156 5.0 10.7 1.0

Chlorine binding site 2 out of 5 in 3r3x

Go back to Chlorine Binding Sites List in 3r3x
Chlorine binding site 2 out of 5 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Bromoacetate


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 - ASP110ASN/Bromoacetate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl308

b:21.3
occ:1.00
 O A:HOH379 3.0 16.2 1.0
NH1 A:ARG114 3.1 7.5 1.0
N A:LEU136 3.2 7.4 1.0
O A:LEU136 3.8 7.0 1.0
CA A:ILE135 3.9 7.2 1.0
CB A:LEU136 4.0 8.2 1.0
CA A:LEU136 4.0 7.8 1.0
C A:ILE135 4.0 8.2 1.0
CZ A:ARG114 4.1 8.8 1.0
CG A:LEU136 4.2 12.5 1.0
C A:LEU136 4.3 6.4 1.0
CB A:ILE135 4.3 7.5 1.0
NH2 A:ARG114 4.4 6.0 1.0
CA A:ALA254 4.4 27.6 1.0
CB A:TYR141 4.5 12.4 1.0
CD1 A:TYR141 4.5 24.1 1.0
O A:HOH330 4.6 25.6 1.0
N A:ALA254 4.7 26.8 1.0
CZ2 A:TRP156 4.7 14.0 1.0
CB A:ALA254 4.7 25.8 1.0
CG2 A:ILE253 4.8 27.7 1.0
CD1 A:LEU136 4.8 16.4 1.0
CG2 A:ILE135 4.8 7.5 1.0
O A:ASP134 4.9 8.0 1.0
O A:ILE253 5.0 27.5 1.0

Chlorine binding site 3 out of 5 in 3r3x

Go back to Chlorine Binding Sites List in 3r3x
Chlorine binding site 3 out of 5 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Bromoacetate


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 - ASP110ASN/Bromoacetate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl309

b:20.9
occ:1.00
 N A:ASP288 3.2 14.5 1.0
N A:GLN289 3.3 12.5 1.0
C A:ALA286 3.4 9.9 1.0
CA A:ALA286 3.5 11.2 1.0
NE2 A:GLN289 3.6 15.8 1.0
N A:PRO287 3.6 10.3 1.0
CB A:ASP288 3.6 17.4 1.0
O A:ALA286 3.8 9.7 1.0
CA A:ASP288 3.8 15.5 1.0
CG A:GLN289 3.8 12.3 1.0
CD A:PRO287 3.9 10.1 1.0
CB A:GLN289 4.0 12.4 1.0
CB A:ALA286 4.0 10.4 1.0
C A:ASP288 4.1 14.0 1.0
C A:PRO287 4.1 11.6 1.0
CD A:GLN289 4.2 10.8 1.0
CG A:ASP288 4.2 21.5 1.0
CA A:GLN289 4.3 12.4 1.0
OD1 A:ASP288 4.4 29.2 1.0
CA A:PRO287 4.4 11.3 1.0
CG A:PRO287 4.5 12.7 1.0
O A:HOH493 4.8 17.4 1.0
N A:ALA286 4.8 11.2 1.0
O A:GLU285 5.0 10.1 1.0

Chlorine binding site 4 out of 5 in 3r3x

Go back to Chlorine Binding Sites List in 3r3x
Chlorine binding site 4 out of 5 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Bromoacetate


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 - ASP110ASN/Bromoacetate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl305

b:35.3
occ:1.00
 N B:GLN289 3.2 22.2 1.0
C B:ALA286 3.4 21.1 1.0
N B:ASP288 3.5 23.6 1.0
CA B:ALA286 3.5 20.3 1.0
NE2 B:GLN289 3.5 34.2 1.0
O B:ALA286 3.6 21.7 1.0
CB B:GLN289 3.7 23.4 1.0
CB B:ASP288 3.7 24.9 1.0
CG B:GLN289 3.8 27.0 1.0
N B:PRO287 3.8 21.9 1.0
CA B:ASP288 3.9 24.8 1.0
CB B:ALA286 4.0 21.0 1.0
C B:ASP288 4.0 23.6 1.0
CA B:GLN289 4.0 21.9 1.0
CD B:GLN289 4.2 32.8 1.0
C B:PRO287 4.3 23.2 1.0
CD B:PRO287 4.4 22.1 1.0
CG B:ASP288 4.4 29.0 1.0
OD1 B:ASP288 4.5 35.8 1.0
CA B:PRO287 4.7 22.4 1.0
N B:ALA286 4.8 18.9 1.0
CG B:PRO287 4.9 23.1 1.0
O B:GLU285 5.0 15.8 1.0

Chlorine binding site 5 out of 5 in 3r3x

Go back to Chlorine Binding Sites List in 3r3x
Chlorine binding site 5 out of 5 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Bromoacetate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Bromoacetate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl306

b:11.6
occ:0.50
 NE B:ARG114 3.0 10.8 1.0
NH1 B:ARG114 3.3 13.6 1.0
CG B:ASN110 3.5 9.6 1.0
OD1 B:ASN110 3.6 8.7 1.0
CZ B:ARG114 3.6 11.9 1.0
ND2 B:ASN110 3.6 10.2 1.0
C B:ASN110 3.6 8.1 1.0
CA B:ASN110 3.7 8.6 1.0
NH1 B:ARG111 3.7 9.3 1.0
CD B:ARG111 3.8 8.9 1.0
N B:ARG111 3.8 8.3 1.0
CD B:ARG114 4.1 9.6 1.0
CB B:ASN110 4.2 9.1 1.0
O B:ASN110 4.2 5.8 1.0
CG2 B:ILE135 4.3 10.3 1.0
CZ2 B:TRP156 4.3 11.5 1.0
CA B:ARG111 4.5 8.2 1.0
CZ B:ARG111 4.6 8.0 1.0
NE B:ARG111 4.6 9.0 1.0
NE1 B:TRP156 4.6 11.6 1.0
CG B:ARG114 4.8 8.5 1.0
OH B:TYR219 4.8 13.1 1.0
CG B:ARG111 4.8 7.4 1.0
CE2 B:TRP156 4.9 12.5 1.0
NH2 B:ARG114 4.9 8.8 1.0
N B:ASN110 5.0 9.5 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 09:40:56 2025

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