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Chlorine in PDB 3fbw: Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Dhaa Mutant C176Y

Enzymatic activity of Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Dhaa Mutant C176Y

All present enzymatic activity of Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Dhaa Mutant C176Y:
3.8.1.5;

Protein crystallography data

The structure of Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Dhaa Mutant C176Y, PDB code: 3fbw was solved by J.Dohnalek, A.Stsiapanava, J.A.Gavira, I.Kuta Smatanova, M.Kuty, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 100.00 / 1.23
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 42.678, 76.294, 93.098, 90.00, 90.00, 90.00
R / Rfree (%) 13.7 / 16.7

Other elements in 3fbw:

The structure of Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Dhaa Mutant C176Y also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Dhaa Mutant C176Y (pdb code 3fbw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Dhaa Mutant C176Y, PDB code: 3fbw:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 3fbw

Go back to Chlorine Binding Sites List in 3fbw
Chlorine binding site 1 out of 6 in the Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Dhaa Mutant C176Y


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Dhaa Mutant C176Y within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl521

b:5.9
occ:0.55
 O1 A:BEZ501 0.9 10.6 0.5
C A:BEZ501 1.8 11.8 0.5
O2 A:BEZ501 2.3 14.8 0.5
O A:HOH662 3.0 12.6 0.6
C1 A:BEZ501 3.1 10.7 0.5
NE1 A:TRP107 3.3 6.5 1.0
N A:PRO206 3.3 6.7 1.0
ND2 A:ASN41 3.4 7.7 1.0
CA A:PRO206 3.4 6.8 1.0
CD A:PRO206 3.6 7.2 1.0
C A:PHE205 3.6 6.5 1.0
CB A:PRO206 3.8 8.0 1.0
CB A:PHE205 3.8 6.4 1.0
CD1 A:TRP107 3.8 6.4 1.0
C2 A:BEZ501 3.9 11.5 0.5
CD1 A:LEU209 3.9 9.8 1.0
CZ A:PHE168 3.9 10.8 1.0
O A:PHE205 3.9 7.1 1.0
C6 A:BEZ501 4.1 13.2 0.5
CB A:ASN41 4.1 6.0 1.0
CE2 A:PHE168 4.1 11.0 1.0
CG A:LEU209 4.1 8.4 1.0
CG A:ASN41 4.2 6.1 1.0
CG A:PRO206 4.3 7.3 1.0
CE2 A:PHE149 4.3 12.3 1.0
CA A:PHE205 4.3 6.4 1.0
CD2 A:LEU209 4.4 9.8 1.0
CE2 A:TRP107 4.5 6.5 1.0
OD1 A:ASP106 4.8 14.8 0.5
OD2 A:ASP106 4.8 9.6 0.5
C A:PRO206 4.8 7.3 1.0
CG A:PHE205 4.8 6.0 1.0
O A:HOH699 4.9 18.9 0.6
OD2 A:ASP106 4.9 6.7 0.6
CE1 A:PHE168 5.0 10.7 1.0

Chlorine binding site 2 out of 6 in 3fbw

Go back to Chlorine Binding Sites List in 3fbw
Chlorine binding site 2 out of 6 in the Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Dhaa Mutant C176Y


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Dhaa Mutant C176Y within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl522

b:17.9
occ:0.60
 CB A:ALA155 1.6 19.2 0.4
CA A:ALA155 1.7 15.9 0.4
O A:ALA155 1.9 29.7 0.4
C A:ALA155 2.0 16.6 0.4
N A:ALA155 3.1 12.5 0.4
O A:HOH663 3.1 11.2 0.6
N A:ASP156 3.2 14.1 0.6
N A:ASP156 3.3 14.1 0.4
CD A:ARG159 3.3 11.8 0.6
O A:HOH1032 3.4 34.4 0.6
CG A:ARG159 3.6 11.1 0.4
CD A:ARG159 3.6 12.1 0.4
NE A:ARG159 3.7 11.3 0.4
CA A:ALA155 3.8 11.1 0.6
CG A:ARG159 3.8 9.9 0.6
CZ2 A:TRP203 3.9 11.1 1.0
C A:THR154 4.0 9.4 0.4
O A:THR154 4.0 9.9 0.4
C A:ALA155 4.0 11.9 0.6
CA A:ASP156 4.0 13.6 0.6
OD2 A:ASP156 4.3 18.4 0.6
CA A:ASP156 4.3 14.5 0.4
CB A:ALA155 4.4 19.1 0.6
CH2 A:TRP203 4.6 13.2 1.0
CE2 A:TRP203 4.6 9.0 1.0
NE A:ARG159 4.7 14.1 0.6
CB A:ARG159 4.7 10.1 0.4
O A:HOH790 4.7 22.9 1.0
CB A:ARG159 4.7 9.3 0.6
NE1 A:TRP203 4.8 9.8 1.0
O A:THR154 4.9 10.0 0.6
CZ A:ARG159 4.9 11.6 0.4
CG A:ASP156 4.9 15.9 0.6
N A:ALA155 4.9 10.3 0.6
C A:ASP156 5.0 12.5 0.6

Chlorine binding site 3 out of 6 in 3fbw

Go back to Chlorine Binding Sites List in 3fbw
Chlorine binding site 3 out of 6 in the Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Dhaa Mutant C176Y


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Dhaa Mutant C176Y within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl523

b:13.3
occ:0.90
 O A:HOH634 3.1 12.5 1.0
N A:PRO269 3.6 8.8 1.0
CD A:PRO269 3.7 10.0 1.0
C A:GLY268 3.8 8.5 1.0
CG A:PRO269 3.8 10.9 1.0
CB A:THR242 4.0 10.6 1.0
CA A:PRO269 4.1 9.3 1.0
CA A:GLY268 4.1 8.1 1.0
O A:HOH675 4.1 15.4 1.0
O A:GLY268 4.2 9.5 1.0
CG2 A:THR242 4.5 13.8 1.0
OG1 A:THR242 4.5 12.7 1.0
CB A:PRO269 4.6 9.3 1.0
O A:THR242 4.6 8.9 1.0

Chlorine binding site 4 out of 6 in 3fbw

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Chlorine binding site 4 out of 6 in the Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Dhaa Mutant C176Y


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Dhaa Mutant C176Y within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl524

b:25.2
occ:0.67
 O A:HOH978 2.8 21.2 0.5
O A:HOH678 2.9 16.1 1.0
N A:PHE8 3.1 11.5 1.0
O A:HOH974 3.1 36.2 1.0
CA A:GLY7 3.7 14.3 1.0
C A:GLY7 3.9 11.3 1.0
O A:PHE8 4.0 14.3 1.0
CA A:PHE8 4.0 10.4 1.0
CE1 A:HIS188 4.0 13.3 1.0
C A:PHE8 4.1 12.2 1.0
NE2 A:HIS188 4.1 12.1 1.0
CB A:PHE8 4.2 10.6 1.0
O A:HOH771 4.7 21.8 0.4
O A:HOH674 4.7 15.9 1.0
N A:PRO9 4.8 12.8 0.6
N A:PRO9 4.9 13.2 0.4

Chlorine binding site 5 out of 6 in 3fbw

Go back to Chlorine Binding Sites List in 3fbw
Chlorine binding site 5 out of 6 in the Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Dhaa Mutant C176Y


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Dhaa Mutant C176Y within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl525

b:15.8
occ:0.50
 CD A:GLU121 0.9 22.1 0.5
OE2 A:GLU121 1.0 25.7 0.5
OE1 A:GLU121 1.4 30.2 0.5
CG A:GLU121 2.4 21.4 0.5
O A:HOH950 3.2 22.7 0.5
N A:GLU121 3.2 11.8 1.0
CB A:GLU121 3.3 15.7 0.5
C A:ASN119 3.3 9.7 1.0
O A:HOH843 3.3 26.3 1.0
CA A:ASN119 3.5 9.8 1.0
N A:PRO120 3.5 10.0 1.0
CB A:GLU121 3.7 17.9 0.5
CA A:GLU121 3.7 13.8 0.5
CD A:PRO120 3.7 12.4 1.0
O A:ASN119 3.8 10.1 1.0
CA A:GLU121 3.9 13.3 0.5
N A:ARG122 3.9 11.1 1.0
CB A:ASN119 4.1 9.9 1.0
C A:GLU121 4.2 12.6 1.0
CG A:GLU121 4.2 26.4 0.5
CG A:ARG122 4.2 12.4 1.0
C A:PRO120 4.2 11.7 1.0
CD A:ARG122 4.3 13.9 1.0
CG A:PRO120 4.4 14.6 1.0
CA A:PRO120 4.5 10.6 1.0
CB A:ARG122 4.7 10.9 1.0
N A:ASN119 4.7 9.0 1.0
OD1 A:ASN119 4.7 16.5 1.0
O A:ARG118 4.8 13.0 1.0
CG A:ASN119 4.9 11.2 1.0
CA A:ARG122 5.0 10.4 1.0

Chlorine binding site 6 out of 6 in 3fbw

Go back to Chlorine Binding Sites List in 3fbw
Chlorine binding site 6 out of 6 in the Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Dhaa Mutant C176Y


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Dhaa Mutant C176Y within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl526

b:24.1
occ:0.80
 O A:HOH814 2.9 24.9 1.0
N A:GLY5 3.2 11.2 1.0
O A:HOH673 3.4 15.0 0.3
CG A:ASN50 3.5 8.1 1.0
OD1 A:ASN50 3.6 9.2 1.0
CA A:ILE4 3.6 12.4 1.0
CB A:ASN50 3.7 8.1 1.0
O A:HOH779 3.7 23.0 1.0
ND2 A:ASN50 3.9 8.6 1.0
C A:ILE4 3.9 11.3 1.0
OD1 A:ASP280 4.1 16.5 0.7
CG A:PRO279 4.2 8.7 1.0
CG2 A:ILE4 4.2 12.0 1.0
CA A:GLY5 4.2 11.0 1.0
CB A:ILE4 4.3 12.1 1.0
OD2 A:ASP280 4.3 17.8 0.7
O A:GLU3 4.4 22.9 1.0
O A:HOH797 4.4 25.0 1.0
CG1 A:ILE4 4.5 13.6 1.0
CG A:ASP280 4.5 16.2 0.7
N A:ILE4 4.7 14.4 1.0
CA A:ASN50 4.8 7.5 1.0
CB A:PRO279 4.8 8.4 1.0
O A:ASN50 5.0 10.4 1.0

Reference:

A.Stsiapanava, J.Dohnalek, J.A.Gavira, M.Kuty, T.Koudelakova, J.Damborsky, I.Kuta Smatanova. Atomic Resolution Studies of Haloalkane Dehalogenases DHAA04, DHAA14 and DHAA15 with Engineered Access Tunnels. Acta Crystallogr.,Sect.D V. 66 962 2010.
ISSN: ISSN 0907-4449
PubMed: 20823547
DOI: 10.1107/S0907444910027101
Page generated: Fri Jul 11 05:03:42 2025

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