Atomistry » Chlorine » PDB 3r40-3rcd » 3r41
Atomistry »
  Chlorine »
    PDB 3r40-3rcd »
      3r41 »

Chlorine in PDB 3r41: Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - HIS280ASN/Apo

Enzymatic activity of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - HIS280ASN/Apo

All present enzymatic activity of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - HIS280ASN/Apo:
3.8.1.3;

Protein crystallography data

The structure of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - HIS280ASN/Apo, PDB code: 3r41 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) 41.39 / 1.05
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 41.690, 78.100, 85.100, 90.00, 103.41, 90.00
R / Rfree (%) 14.2 / 16.9

Other elements in 3r41:

The structure of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - HIS280ASN/Apo also contains other interesting chemical elements:

Calcium (Ca) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - HIS280ASN/Apo (pdb code 3r41). 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 - HIS280ASN/Apo, PDB code: 3r41:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 3r41

Go back to Chlorine Binding Sites List in 3r41
Chlorine binding site 1 out of 5 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - HIS280ASN/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 - HIS280ASN/Apo within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl306

b:13.8
occ:1.00
 O A:HOH558 3.1 20.7 1.0
NH1 A:ARG114 3.2 7.5 1.0
N A:LEU136 3.3 7.4 1.0
O A:LEU136 3.9 7.2 1.0
CB A:LEU136 3.9 9.7 1.0
CA A:ILE135 4.0 6.6 1.0
CA A:LEU136 4.1 7.7 1.0
CA A:ALA254 4.1 14.8 1.0
C A:ILE135 4.1 6.8 1.0
CG A:LEU136 4.1 10.5 1.0
CG2 A:ILE253 4.2 18.6 1.0
CZ A:ARG114 4.3 5.8 1.0
C A:LEU136 4.4 7.0 1.0
CB A:ALA254 4.4 14.5 1.0
N A:ALA254 4.5 15.9 1.0
CB A:ILE135 4.6 7.1 1.0
NH2 A:ARG114 4.6 7.0 1.0
CB A:TYR141 4.7 8.5 1.0
CZ2 A:TRP156 4.7 9.1 1.0
CD1 A:TYR141 4.8 11.0 1.0
CD1 A:LEU136 4.8 14.6 1.0
C A:ILE253 4.8 16.0 1.0
O A:HOH551 4.8 17.8 1.0
O A:ASP134 4.8 10.5 1.0
O A:ILE253 4.9 16.4 1.0
CB A:ILE253 5.0 17.7 1.0

Chlorine binding site 2 out of 5 in 3r41

Go back to Chlorine Binding Sites List in 3r41
Chlorine binding site 2 out of 5 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - HIS280ASN/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 - HIS280ASN/Apo within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl307

b:14.2
occ:1.00
 N A:GLN289 3.3 12.2 1.0
N A:ASP288 3.3 12.8 1.0
NE2 A:GLN289 3.3 13.2 1.0
C A:ALA286 3.4 10.4 1.0
CA A:ALA286 3.5 11.4 1.0
N A:PRO287 3.7 11.9 1.0
CG A:GLN289 3.7 12.0 1.0
CB A:ASP288 3.8 17.1 1.0
O A:ALA286 3.8 11.3 1.0
CA A:ASP288 3.9 13.4 1.0
CB A:ALA286 3.9 11.4 1.0
CD A:PRO287 4.0 13.4 1.0
CB A:GLN289 4.0 11.5 1.0
CD A:GLN289 4.0 12.6 1.0
C A:ASP288 4.1 12.0 1.0
C A:PRO287 4.2 12.1 1.0
CA A:GLN289 4.2 11.2 1.0
CG A:ASP288 4.5 24.4 1.0
CA A:PRO287 4.5 12.8 1.0
CG A:PRO287 4.6 16.4 1.0
OD1 A:ASP288 4.7 33.8 1.0
N A:ALA286 4.8 10.6 1.0
O A:HOH463 4.9 16.7 1.0
O A:GLU285 4.9 12.6 1.0

Chlorine binding site 3 out of 5 in 3r41

Go back to Chlorine Binding Sites List in 3r41
Chlorine binding site 3 out of 5 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - HIS280ASN/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 - HIS280ASN/Apo within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl308

b:15.1
occ:0.80
 O A:HOH464 3.1 14.4 1.0
NZ A:LYS90 3.2 19.4 1.0
CG A:ARG86 3.7 7.2 1.0
CB A:ALA87 3.9 7.0 1.0
CA A:ALA87 3.9 5.6 1.0
CE A:LYS90 3.9 14.4 1.0
CD A:LYS90 4.0 11.6 1.0
N A:ALA87 4.0 6.1 1.0
CD A:ARG86 4.1 8.3 1.0
CG2 A:THR81 4.3 12.8 1.0
C A:ARG86 4.4 5.9 1.0
CB A:ARG86 4.5 6.8 1.0
OG1 A:THR84 4.7 7.3 1.0
O A:ARG86 4.8 6.2 1.0
O A:HOH454 4.9 19.2 1.0

Chlorine binding site 4 out of 5 in 3r41

Go back to Chlorine Binding Sites List in 3r41
Chlorine binding site 4 out of 5 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - HIS280ASN/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 - HIS280ASN/Apo within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl306

b:15.8
occ:0.90
 OD2 B:ASP110 2.3 13.0 0.8
NE B:ARG114 3.0 6.9 1.0
CG B:ASP110 3.2 8.9 0.8
NH1 B:ARG111 3.3 7.5 1.0
NH1 B:ARG114 3.4 9.0 1.0
O B:HOH308 3.5 11.0 1.0
O B:HOH402 3.5 20.8 1.0
O B:HOH312 3.5 18.7 1.0
CD B:ARG111 3.6 7.4 1.0
OD2 B:ASP110 3.6 10.8 0.2
OD1 B:ASP110 3.6 9.2 0.8
CZ B:ARG114 3.6 6.8 1.0
OD1 B:ASP110 3.7 8.4 0.2
CG B:ASP110 3.7 9.4 0.2
O B:HOH403 3.8 21.0 1.0
C B:ASP110 3.9 7.9 0.2
CD B:ARG114 4.0 6.7 1.0
OH B:TYR219 4.0 12.1 0.5
CZ2 B:TRP156 4.1 9.2 1.0
N B:ARG111 4.1 6.2 1.0
C B:ASP110 4.1 6.3 0.8
CA B:ASP110 4.2 7.5 0.2
CA B:ASP110 4.2 6.8 0.8
O B:ASP110 4.3 9.6 0.2
CB B:ASP110 4.3 7.6 0.8
CZ B:ARG111 4.3 7.5 1.0
NE B:ARG111 4.4 7.1 1.0
CB B:ASP110 4.6 8.2 0.2
OH B:TYR219 4.6 11.0 0.5
NE1 B:TRP156 4.6 8.9 1.0
CA B:ARG111 4.6 5.8 1.0
O B:ASP110 4.6 5.2 0.8
CG2 B:ILE135 4.6 7.9 1.0
CE2 B:TRP156 4.7 8.2 1.0
CG B:ARG111 4.7 7.5 1.0
CG B:ARG114 4.8 6.1 1.0
NH2 B:ARG114 4.9 7.5 1.0
CZ B:TYR219 5.0 8.0 0.5

Chlorine binding site 5 out of 5 in 3r41

Go back to Chlorine Binding Sites List in 3r41
Chlorine binding site 5 out of 5 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - HIS280ASN/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 - HIS280ASN/Apo within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl307

b:18.4
occ:0.30
 CZ B:TYR141 1.1 11.1 0.7
OH B:TYR141 1.3 14.3 0.7
CE2 B:TYR141 1.8 11.4 0.7
CE1 B:TYR141 2.1 11.2 0.7
NH1 B:ARG114 2.8 9.0 1.0
CD2 B:TYR141 2.9 11.9 0.7
O B:HOH402 3.0 20.8 1.0
N B:LEU136 3.1 8.0 1.0
CD1 B:TYR141 3.1 9.7 0.7
CE2 B:TYR141 3.2 14.3 0.3
CZ B:TYR141 3.2 17.9 0.3
CD2 B:TYR141 3.3 12.1 0.3
CE1 B:TYR141 3.3 17.7 0.3
CG B:TYR141 3.4 8.2 0.7
CG B:TYR141 3.5 12.2 0.3
CD1 B:TYR141 3.5 13.1 0.3
O B:LEU136 3.6 8.4 1.0
CA B:ILE135 3.8 7.4 1.0
OH B:TYR141 3.9 22.1 0.3
C B:ILE135 3.9 7.5 1.0
CZ B:ARG114 3.9 6.8 1.0
CA B:LEU136 4.0 8.2 1.0
CB B:LEU136 4.1 9.9 1.0
CB B:ILE135 4.1 7.0 1.0
C B:LEU136 4.2 8.3 1.0
NH2 B:ARG114 4.3 7.5 1.0
CG B:LEU136 4.3 11.9 1.0
CB B:TYR141 4.4 10.7 0.3
O B:ASP134 4.5 16.6 0.4
CG2 B:ILE253 4.5 26.2 1.0
CA B:ALA254 4.6 15.1 1.0
OH B:TYR149 4.6 18.8 0.7
CG2 B:ILE135 4.6 7.9 1.0
O B:ASP134 4.7 6.7 0.6
CG1 B:ILE253 4.7 19.1 1.0
CB B:ALA254 4.7 15.5 1.0
CZ2 B:TRP156 4.8 9.2 1.0
CB B:TYR141 4.9 8.2 0.7
N B:ALA254 4.9 16.0 1.0
N B:ILE135 5.0 7.9 1.0
CD1 B:LEU136 5.0 15.3 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: Sun Jul 21 03:26:02 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy