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Chlorine in PDB 3r3v: Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Fluoroacetate

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

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

Protein crystallography data

The structure of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Fluoroacetate, PDB code: 3r3v 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) 19.08 / 1.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 41.890, 79.320, 84.960, 90.00, 103.43, 90.00
R / Rfree (%) 18.4 / 22.3

Other elements in 3r3v:

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

Fluorine (F) 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/Fluoroacetate (pdb code 3r3v). 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 - ASP110ASN/Fluoroacetate, PDB code: 3r3v:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3r3v

Go back to Chlorine Binding Sites List in 3r3v
Chlorine binding site 1 out of 4 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Fluoroacetate


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

b:19.7
occ:1.00
 O A:HOH477 2.8 18.0 1.0
N A:LEU136 3.1 7.1 1.0
NH1 A:ARG114 3.1 7.4 1.0
O A:LEU136 3.7 8.0 1.0
CA A:ILE135 3.7 7.4 1.0
CB A:LEU136 3.9 9.9 1.0
C A:ILE135 3.9 7.0 1.0
CA A:LEU136 3.9 7.9 1.0
CG A:LEU136 4.1 10.8 1.0
CZ A:ARG114 4.1 6.4 1.0
C A:LEU136 4.2 6.6 1.0
CG2 A:ILE253 4.2 21.1 1.0
CB A:ILE135 4.2 7.4 1.0
NH2 A:ARG114 4.3 8.7 1.0
CA A:ALA254 4.4 20.7 1.0
CB A:ALA254 4.5 20.1 1.0
CZ2 A:TRP156 4.7 14.1 1.0
O A:ASP134 4.7 9.1 1.0
CD1 A:LEU136 4.7 12.6 1.0
CB A:TYR141 4.8 12.2 1.0
CG2 A:ILE135 4.8 6.9 1.0
N A:ALA254 4.9 21.8 1.0
O A:ILE253 4.9 25.4 1.0
N A:ILE135 5.0 7.1 1.0
CD1 A:TYR141 5.0 13.6 1.0
CH2 A:TRP156 5.0 11.7 1.0

Chlorine binding site 2 out of 4 in 3r3v

Go back to Chlorine Binding Sites List in 3r3v
Chlorine binding site 2 out of 4 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Fluoroacetate


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

b:18.9
occ:1.00
 N A:ASP288 3.2 14.1 1.0
NE2 A:GLN289 3.3 11.0 1.0
N A:GLN289 3.4 12.2 1.0
C A:ALA286 3.4 11.1 1.0
CA A:ALA286 3.5 11.1 1.0
CG A:GLN289 3.6 13.6 1.0
N A:PRO287 3.7 11.3 1.0
CB A:ASP288 3.7 16.8 1.0
O A:ALA286 3.8 10.5 1.0
CA A:ASP288 3.8 15.3 1.0
CD A:PRO287 3.9 13.3 1.0
CB A:ALA286 3.9 12.6 1.0
CD A:GLN289 3.9 10.3 1.0
CB A:GLN289 4.0 12.8 1.0
C A:ASP288 4.1 12.8 1.0
C A:PRO287 4.2 12.1 1.0
CA A:GLN289 4.3 12.6 1.0
CG A:ASP288 4.4 22.7 1.0
CA A:PRO287 4.5 12.8 1.0
OD1 A:ASP288 4.5 31.6 1.0
CG A:PRO287 4.6 13.5 1.0
N A:ALA286 4.8 11.2 1.0
O A:HOH510 4.9 14.3 1.0
O A:GLU285 5.0 10.9 1.0

Chlorine binding site 3 out of 4 in 3r3v

Go back to Chlorine Binding Sites List in 3r3v
Chlorine binding site 3 out of 4 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Fluoroacetate


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/Fluoroacetate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl305

b:22.1
occ:0.50
 CZ B:TYR141 1.7 20.2 0.5
CE1 B:TYR141 1.9 17.4 0.5
OH B:TYR141 1.9 22.3 0.5
O B:HOH448 2.6 23.0 1.0
NH1 B:ARG114 2.7 11.9 1.0
CE2 B:TYR141 2.7 20.2 0.5
CD1 B:TYR141 2.9 20.1 0.5
N B:LEU136 3.0 11.5 1.0
CZ B:TYR141 3.3 17.2 0.5
CE1 B:TYR141 3.4 18.5 0.5
CE2 B:TYR141 3.4 14.8 0.5
CA B:ILE135 3.5 10.7 1.0
CD2 B:TYR141 3.5 20.8 0.5
O B:LEU136 3.5 11.9 1.0
CG B:TYR141 3.6 17.1 0.5
CD2 B:TYR141 3.6 17.7 0.5
CD1 B:TYR141 3.6 16.6 0.5
CG B:TYR141 3.7 14.3 0.5
C B:ILE135 3.8 10.7 1.0
CB B:ILE135 3.8 10.4 1.0
OH B:TYR141 3.8 22.0 0.5
CZ B:ARG114 3.8 10.8 1.0
CA B:LEU136 4.0 12.9 1.0
NH2 B:ARG114 4.1 8.7 1.0
C B:LEU136 4.2 11.8 1.0
CB B:LEU136 4.2 14.4 1.0
CG2 B:ILE135 4.3 9.4 1.0
O B:ASP134 4.5 13.9 1.0
CG B:LEU136 4.7 15.3 1.0
N B:ILE135 4.7 10.9 1.0
CB B:TYR141 4.7 14.0 0.5
CZ2 B:TRP156 4.8 7.9 1.0
CB B:TYR141 4.9 15.5 0.5
NE B:ARG114 5.0 10.4 1.0
O B:ILE135 5.0 11.4 1.0

Chlorine binding site 4 out of 4 in 3r3v

Go back to Chlorine Binding Sites List in 3r3v
Chlorine binding site 4 out of 4 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Fluoroacetate


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/Fluoroacetate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl306

b:10.9
occ:0.40
 NE B:ARG114 2.9 10.4 1.0
NH1 B:ARG114 3.2 11.9 1.0
CG B:ASN110 3.4 9.8 1.0
CZ B:ARG114 3.5 10.8 1.0
OD1 B:ASN110 3.5 8.3 1.0
C B:ASN110 3.6 7.4 1.0
CA B:ASN110 3.6 9.5 1.0
ND2 B:ASN110 3.6 11.7 1.0
NH1 B:ARG111 3.7 9.6 1.0
N B:ARG111 3.8 6.8 1.0
CD B:ARG111 3.8 6.7 1.0
CD B:ARG114 4.0 8.6 1.0
CB B:ASN110 4.1 8.8 1.0
O B:ASN110 4.1 6.7 1.0
CZ2 B:TRP156 4.2 7.9 1.0
CG2 B:ILE135 4.2 9.4 1.0
CA B:ARG111 4.4 7.1 1.0
CZ B:ARG111 4.6 7.2 1.0
NE B:ARG111 4.6 6.8 1.0
CG B:ARG114 4.6 9.4 1.0
NE1 B:TRP156 4.7 9.4 1.0
O B:HOH448 4.7 23.0 1.0
OH B:TYR219 4.7 12.7 1.0
NH2 B:ARG114 4.8 8.7 1.0
CG B:ARG111 4.8 7.1 1.0
CE2 B:TRP156 4.8 10.3 1.0
N B:ASN110 5.0 10.2 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 09:40:12 2025

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