Atomistry » Chlorine » PDB 3qvp-3r40 » 3r40
Atomistry »
  Chlorine »
    PDB 3qvp-3r40 »
      3r40 »

Chlorine in PDB 3r40: Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Apo

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

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

Protein crystallography data

The structure of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Apo, PDB code: 3r40 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) 41.41 / 1.05
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 41.930, 79.270, 85.080, 90.00, 103.22, 90.00
R / Rfree (%) 14.4 / 16.8

Other elements in 3r40:

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

Calcium (Ca) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Apo (pdb code 3r40). 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/Apo, PDB code: 3r40:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 3r40

Go back to Chlorine Binding Sites List in 3r40
Chlorine binding site 1 out of 5 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/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 - ASP110ASN/Apo within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl306

b:6.8
occ:0.80
 NE A:ARG114 3.1 6.0 1.0
O A:HOH457 3.2 14.7 1.0
O A:HOH448 3.2 12.0 1.0
NH1 A:ARG114 3.4 6.5 1.0
CG A:ASN110 3.4 5.8 1.0
NH1 A:ARG111 3.5 6.6 1.0
OD1 A:ASN110 3.5 5.7 1.0
ND2 A:ASN110 3.6 8.9 1.0
C A:ASN110 3.7 5.0 1.0
CA A:ASN110 3.7 5.0 1.0
CZ A:ARG114 3.7 6.0 1.0
CD A:ARG111 3.7 5.8 1.0
N A:ARG111 3.8 4.9 1.0
CB A:ASN110 4.1 5.6 1.0
CD A:ARG114 4.1 5.6 1.0
O A:ASN110 4.2 5.3 1.0
CZ2 A:TRP156 4.3 14.1 1.0
CZ A:ARG111 4.4 6.2 1.0
CG2 A:ILE135 4.4 6.9 1.0
NE A:ARG111 4.5 5.9 1.0
CA A:ARG111 4.5 5.1 1.0
OH A:TYR219 4.7 9.5 1.0
CG A:ARG114 4.7 5.5 1.0
CG A:ARG111 4.8 6.0 1.0
CE2 A:TRP156 4.9 10.8 1.0
O A:HOH360 4.9 12.7 1.0
NE1 A:TRP156 5.0 15.3 1.0
O A:HOH531 5.0 17.2 1.0

Chlorine binding site 2 out of 5 in 3r40

Go back to Chlorine Binding Sites List in 3r40
Chlorine binding site 2 out of 5 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/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 - ASP110ASN/Apo within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl307

b:11.1
occ:0.70
 O A:HOH360 3.0 12.7 1.0
NH1 A:ARG114 3.1 6.5 1.0
N A:LEU136 3.2 7.6 1.0
O A:LEU136 3.8 7.3 1.0
CA A:ILE135 3.8 6.9 1.0
C A:ILE135 4.0 6.9 1.0
CA A:LEU136 4.0 7.8 1.0
CB A:LEU136 4.1 10.1 1.0
CG2 A:ILE253 4.2 15.4 0.6
CB A:ILE135 4.2 6.9 1.0
CZ A:ARG114 4.3 6.0 1.0
C A:LEU136 4.3 7.2 1.0
CG A:LEU136 4.4 12.6 1.0
NH2 A:ARG114 4.6 6.5 1.0
O A:HOH448 4.7 12.0 1.0
CZ2 A:TRP156 4.7 14.1 1.0
CG2 A:ILE135 4.7 6.9 1.0
O A:ASP134 4.7 7.9 1.0
O A:HOH531 4.9 17.2 1.0
CB A:TYR141 4.9 11.8 1.0
CH2 A:TRP156 5.0 11.9 1.0
N A:ILE135 5.0 6.8 1.0
CD1 A:TYR141 5.0 10.5 0.8

Chlorine binding site 3 out of 5 in 3r40

Go back to Chlorine Binding Sites List in 3r40
Chlorine binding site 3 out of 5 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/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 - ASP110ASN/Apo within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl308

b:15.4
occ:1.00
 N A:ASP288 3.3 14.3 1.0
N A:GLN289 3.3 13.0 1.0
NE2 A:GLN289 3.3 14.3 1.0
C A:ALA286 3.4 11.2 1.0
CA A:ALA286 3.5 11.1 1.0
N A:PRO287 3.6 12.0 1.0
CG A:GLN289 3.7 13.4 1.0
CB A:ASP288 3.7 18.1 1.0
O A:ALA286 3.8 11.4 1.0
CA A:ASP288 3.8 16.9 1.0
CB A:ALA286 3.9 12.3 1.0
CD A:PRO287 3.9 13.3 1.0
CB A:GLN289 3.9 12.8 1.0
CD A:GLN289 4.0 14.1 1.0
C A:ASP288 4.1 14.3 1.0
C A:PRO287 4.2 12.8 1.0
CA A:GLN289 4.3 12.3 1.0
CA A:PRO287 4.5 12.7 1.0
CG A:ASP288 4.5 24.9 1.0
CG A:PRO287 4.5 16.6 1.0
N A:ALA286 4.8 11.1 1.0
OD1 A:ASP288 4.8 36.8 1.0
O A:HOH534 4.9 17.7 1.0
O A:GLU285 5.0 13.0 1.0

Chlorine binding site 4 out of 5 in 3r40

Go back to Chlorine Binding Sites List in 3r40
Chlorine binding site 4 out of 5 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/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 - ASP110ASN/Apo within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl309

b:13.0
occ:0.60
 O A:HOH520 2.8 32.7 1.0
O A:HOH406 3.0 14.1 1.0
NZ A:LYS90 3.1 18.3 1.0
CG A:ARG86 3.7 7.5 1.0
CE A:LYS90 3.8 14.2 1.0
CD A:LYS90 3.8 11.3 1.0
CB A:ALA87 3.9 6.9 1.0
CA A:ALA87 3.9 5.8 1.0
N A:ALA87 4.0 5.6 1.0
CD A:ARG86 4.1 8.2 1.0
CG2 A:THR81 4.4 12.8 1.0
C A:ARG86 4.5 6.1 1.0
CB A:ARG86 4.5 7.0 1.0
OG1 A:THR84 4.7 6.4 1.0
O A:ARG86 4.7 6.4 1.0
O A:HOH480 4.9 36.8 1.0

Chlorine binding site 5 out of 5 in 3r40

Go back to Chlorine Binding Sites List in 3r40
Chlorine binding site 5 out of 5 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Apo


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

b:12.5
occ:0.80
 O B:HOH312 3.0 11.6 1.0
NE B:ARG114 3.0 9.4 1.0
CG B:ASN110 3.4 8.6 1.0
NH1 B:ARG114 3.5 11.9 1.0
OD1 B:ASN110 3.5 8.6 1.0
ND2 B:ASN110 3.5 11.8 1.0
C B:ASN110 3.5 8.1 1.0
NH1 B:ARG111 3.6 9.8 1.0
CA B:ASN110 3.6 8.6 1.0
CZ B:ARG114 3.7 9.1 1.0
N B:ARG111 3.7 7.2 1.0
CD B:ARG111 3.7 8.0 1.0
CD B:ARG114 4.0 9.3 1.0
CB B:ASN110 4.0 8.5 1.0
O B:ASN110 4.0 7.7 1.0
CZ2 B:TRP156 4.3 11.7 1.0
CA B:ARG111 4.3 6.8 1.0
CG2 B:ILE135 4.4 12.1 1.0
CZ B:ARG111 4.5 7.7 1.0
NE B:ARG111 4.5 7.9 1.0
CG B:ARG114 4.6 8.4 1.0
CG B:ARG111 4.7 8.2 1.0
NE1 B:TRP156 4.8 9.9 1.0
OH B:TYR219 4.8 11.1 1.0
CE2 B:TRP156 4.9 9.2 1.0
N B:ASN110 4.9 9.0 1.0
NH2 B:ARG114 5.0 10.1 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 09:41:26 2025

Last articles

Fe in 2XUZ
Fe in 2XTS
Fe in 2XUE
Fe in 2XRX
Fe in 2XSV
Fe in 2XSU
Fe in 2XSR
Fe in 2XR8
Fe in 2XSH
Fe in 2XQ1
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy