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Chlorine in PDB 4fwb: Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Mutant DHAA31 in Complex with 1, 2, 3 - Trichloropropane

Enzymatic activity of Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Mutant DHAA31 in Complex with 1, 2, 3 - Trichloropropane

All present enzymatic activity of Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Mutant DHAA31 in Complex with 1, 2, 3 - Trichloropropane:
3.8.1.5;

Protein crystallography data

The structure of Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Mutant DHAA31 in Complex with 1, 2, 3 - Trichloropropane, PDB code: 4fwb was solved by M.Lahoda, A.Stsiapanava, J.Mesters, I.Kuta Smatanova, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 1.26
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 42.498, 44.395, 46.538, 115.32, 97.70, 109.58
R / Rfree (%) 13.6 / 16.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Mutant DHAA31 in Complex with 1, 2, 3 - Trichloropropane (pdb code 4fwb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Mutant DHAA31 in Complex with 1, 2, 3 - Trichloropropane, PDB code: 4fwb:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 4fwb

Go back to Chlorine Binding Sites List in 4fwb
Chlorine binding site 1 out of 7 in the Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Mutant DHAA31 in Complex with 1, 2, 3 - Trichloropropane


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 Mutant DHAA31 in Complex with 1, 2, 3 - Trichloropropane within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2001

b:11.2
occ:0.60
 CL A:3KP2001 0.0 11.2 0.6
CL A:CL2003 1.3 11.4 0.4
C1 A:3KP2001 1.8 10.6 0.6
CL A:CL2004 2.3 23.0 0.2
C3 A:3KP2001 2.7 5.4 0.6
C2 A:3KP2001 2.8 8.2 0.6
CL2 A:3KP2001 3.3 8.8 0.6
CL1 A:3KP2001 3.4 9.8 0.6
CH2 A:TRP141 3.6 9.9 1.0
CZ2 A:TRP141 3.9 9.8 1.0
CZ A:PHE149 3.9 11.0 1.0
CE2 A:PHE149 3.9 8.8 1.0
CE1 A:PHE245 3.9 11.2 1.0
OD2 A:ASP106 4.0 9.9 0.4
CL A:CL2005 4.1 10.3 0.2
CD1 A:LEU209 4.2 8.0 1.0
CG2 A:ILE246 4.5 10.3 1.0
CL A:CL2002 4.5 7.1 1.0
CD1 A:PHE245 4.5 9.3 1.0
CD2 A:LEU209 4.6 8.0 1.0
NE2 A:HIS272 4.6 7.9 1.0
CE1 A:HIS272 4.7 7.3 1.0
CZ3 A:TRP141 4.7 10.9 1.0
CD1 A:ILE246 4.8 9.3 1.0
CE1 A:PHE149 4.9 9.6 1.0
OD2 A:ASP106 4.9 12.3 0.6
CD2 A:PHE149 4.9 7.5 1.0
CZ A:PHE245 5.0 16.6 1.0
CD2 A:HIS272 5.0 8.0 1.0

Chlorine binding site 2 out of 7 in 4fwb

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Chlorine binding site 2 out of 7 in the Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Mutant DHAA31 in Complex with 1, 2, 3 - Trichloropropane


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 Mutant DHAA31 in Complex with 1, 2, 3 - Trichloropropane within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2001

b:9.8
occ:0.60
 CL1 A:3KP2001 0.0 9.8 0.6
OD2 A:ASP106 1.5 9.9 0.4
C3 A:3KP2001 1.8 5.4 0.6
CG A:ASP106 2.7 10.7 0.4
C1 A:3KP2001 2.7 10.6 0.6
CL A:CL2003 3.2 11.4 0.4
CG A:ASP106 3.4 9.9 0.6
CL A:3KP2001 3.4 11.2 0.6
OD1 A:ASP106 3.4 10.7 0.4
CG1 A:ILE132 3.5 8.1 1.0
OD2 A:ASP106 3.6 12.3 0.6
CD1 A:ILE132 3.6 7.8 1.0
OD1 A:ASP106 3.6 6.2 0.6
CD1 A:ILE246 3.7 9.3 1.0
CA A:ASP106 3.7 7.5 1.0
CB A:ASP106 3.8 8.8 1.0
CD2 A:LEU209 4.0 8.0 1.0
C2 A:3KP2001 4.0 8.2 0.6
CE1 A:HIS272 4.1 7.3 1.0
C A:ASP106 4.1 6.7 1.0
NE2 A:HIS272 4.1 7.9 1.0
N A:TRP107 4.3 5.9 1.0
CD1 A:TRP107 4.4 5.6 1.0
NE1 A:TRP107 4.5 5.7 1.0
O A:ASP106 4.8 7.1 1.0
CL A:CL2004 4.9 23.0 0.2
CL A:CL2002 4.9 7.1 1.0
CB A:ILE132 4.9 7.7 1.0
CG1 A:ILE246 5.0 10.0 1.0
CG A:TRP107 5.0 5.7 1.0
N A:ASP106 5.0 7.7 1.0

Chlorine binding site 3 out of 7 in 4fwb

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Chlorine binding site 3 out of 7 in the Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Mutant DHAA31 in Complex with 1, 2, 3 - Trichloropropane


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 Mutant DHAA31 in Complex with 1, 2, 3 - Trichloropropane within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2001

b:8.8
occ:0.60
 CL2 A:3KP2001 0.0 8.8 0.6
CL A:CL2005 1.0 10.3 0.2
CL A:CL2004 1.2 23.0 0.2
C2 A:3KP2001 1.8 8.2 0.6
C1 A:3KP2001 2.7 10.6 0.6
CL A:3KP2001 3.3 11.2 0.6
CL A:CL2003 3.6 11.4 0.4
CE1 A:PHE168 3.7 9.4 1.0
CD2 A:HIS272 3.7 8.0 1.0
CZ A:PHE168 3.9 8.6 1.0
CD2 A:TYR176 3.9 12.2 1.0
CZ A:PHE273 4.0 9.6 1.0
CZ A:PHE149 4.0 11.0 1.0
CE2 A:TYR176 4.0 14.7 1.0
C3 A:3KP2001 4.1 5.4 0.6
NE2 A:HIS272 4.2 7.9 1.0
OD2 A:ASP106 4.3 12.3 0.6
CE2 A:PHE273 4.4 8.7 1.0
CG A:HIS272 4.4 6.0 1.0
O A:ASN41 4.4 8.4 1.0
CE1 A:PHE245 4.7 11.2 1.0
CE2 A:PHE149 4.7 8.8 1.0
O A:HOH3351 4.9 7.8 0.4
CE1 A:PHE149 4.9 9.6 1.0
CD1 A:PHE168 4.9 8.1 1.0
CE1 A:PHE273 5.0 8.8 1.0
CE1 A:HIS272 5.0 7.3 1.0
OD2 A:ASP106 5.0 9.9 0.4

Chlorine binding site 4 out of 7 in 4fwb

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Chlorine binding site 4 out of 7 in the Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Mutant DHAA31 in Complex with 1, 2, 3 - Trichloropropane


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 Mutant DHAA31 in Complex with 1, 2, 3 - Trichloropropane within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2002

b:7.1
occ:1.00
 NE1 A:TRP107 3.3 5.7 1.0
ND2 A:ASN41 3.3 6.9 1.0
C3 A:3KP2001 3.3 5.4 0.6
N A:PRO206 3.4 6.3 1.0
CA A:PRO206 3.5 6.4 1.0
CD A:PRO206 3.7 6.2 1.0
C A:PHE205 3.7 5.7 1.0
C2 A:3KP2001 3.7 8.2 0.6
CB A:PRO206 3.8 7.1 1.0
CD1 A:TRP107 3.8 5.6 1.0
CZ A:PHE168 3.8 8.6 1.0
CB A:PHE205 3.8 5.9 1.0
CD1 A:LEU209 3.9 8.0 1.0
CB A:ASN41 4.0 6.3 1.0
O A:PHE205 4.0 6.5 1.0
C1 A:3KP2001 4.0 10.6 0.6
CG A:ASN41 4.1 6.1 1.0
CG A:LEU209 4.1 6.7 1.0
CE2 A:PHE168 4.2 9.2 1.0
CG A:PRO206 4.3 7.0 1.0
CA A:PHE205 4.4 5.9 1.0
CD2 A:LEU209 4.4 8.0 1.0
CE2 A:PHE149 4.5 8.8 1.0
CE2 A:TRP107 4.5 5.5 1.0
CL A:3KP2001 4.5 11.2 0.6
CE1 A:PHE168 4.7 9.4 1.0
CG A:PHE205 4.8 7.0 1.0
CL1 A:3KP2001 4.9 9.8 0.6
C A:PRO206 4.9 6.5 1.0
OD1 A:ASP106 4.9 10.7 0.4

Chlorine binding site 5 out of 7 in 4fwb

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Chlorine binding site 5 out of 7 in the Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Mutant DHAA31 in Complex with 1, 2, 3 - Trichloropropane


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 Mutant DHAA31 in Complex with 1, 2, 3 - Trichloropropane within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2003

b:11.4
occ:0.40
 CL A:3KP2001 1.3 11.2 0.6
C1 A:3KP2001 2.1 10.6 0.6
CL A:CL2004 2.5 23.0 0.2
C3 A:3KP2001 3.1 5.4 0.6
CL1 A:3KP2001 3.2 9.8 0.6
C2 A:3KP2001 3.3 8.2 0.6
CE1 A:PHE245 3.5 11.2 1.0
CE1 A:HIS272 3.5 7.3 1.0
CL2 A:3KP2001 3.6 8.8 0.6
CG2 A:ILE246 3.7 10.3 1.0
OD2 A:ASP106 3.7 9.9 0.4
CD1 A:PHE245 3.7 9.3 1.0
NE2 A:HIS272 3.7 7.9 1.0
CD1 A:ILE246 3.8 9.3 1.0
ND1 A:HIS272 3.8 6.3 1.0
CH2 A:TRP141 4.1 9.9 1.0
CD2 A:HIS272 4.2 8.0 1.0
CG A:HIS272 4.2 6.0 1.0
CG1 A:ILE246 4.2 10.0 1.0
CL A:CL2005 4.4 10.3 0.2
CZ2 A:TRP141 4.5 9.8 1.0
CB A:ILE246 4.6 8.9 1.0
OD2 A:ASP106 4.6 12.3 0.6
CZ A:PHE245 4.8 16.6 1.0
CG A:ASP106 4.8 10.7 0.4
CZ A:PHE149 5.0 11.0 1.0

Chlorine binding site 6 out of 7 in 4fwb

Go back to Chlorine Binding Sites List in 4fwb
Chlorine binding site 6 out of 7 in the Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Mutant DHAA31 in Complex with 1, 2, 3 - Trichloropropane


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 Mutant DHAA31 in Complex with 1, 2, 3 - Trichloropropane within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2004

b:23.0
occ:0.20
 CL2 A:3KP2001 1.2 8.8 0.6
CL A:CL2005 1.9 10.3 0.2
C2 A:3KP2001 2.1 8.2 0.6
CL A:3KP2001 2.3 11.2 0.6
C1 A:3KP2001 2.3 10.6 0.6
CL A:CL2003 2.5 11.4 0.4
CZ A:PHE149 3.6 11.0 1.0
CE1 A:PHE245 3.6 11.2 1.0
C3 A:3KP2001 3.8 5.4 0.6
CD2 A:HIS272 3.8 8.0 1.0
CE2 A:TYR176 4.1 14.7 1.0
NE2 A:HIS272 4.1 7.9 1.0
CD2 A:TYR176 4.1 12.2 1.0
CD1 A:PHE245 4.2 9.3 1.0
CG A:HIS272 4.2 6.0 1.0
CE2 A:PHE149 4.3 8.8 1.0
CE1 A:PHE149 4.4 9.6 1.0
CZ A:PHE245 4.4 16.6 1.0
CZ A:PHE168 4.6 8.6 1.0
CE1 A:HIS272 4.6 7.3 1.0
CE1 A:PHE168 4.6 9.4 1.0
OD2 A:ASP106 4.6 12.3 0.6
ND1 A:HIS272 4.6 6.3 1.0
OD2 A:ASP106 4.8 9.9 0.4
CB A:HIS272 4.8 6.4 1.0
CL1 A:3KP2001 4.9 9.8 0.6

Chlorine binding site 7 out of 7 in 4fwb

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Chlorine binding site 7 out of 7 in the Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Mutant DHAA31 in Complex with 1, 2, 3 - Trichloropropane


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Mutant DHAA31 in Complex with 1, 2, 3 - Trichloropropane within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2005

b:10.3
occ:0.20
 CL2 A:3KP2001 1.0 8.8 0.6
CL A:CL2004 1.9 23.0 0.2
C2 A:3KP2001 2.7 8.2 0.6
CD2 A:TYR176 3.2 12.2 1.0
CE2 A:TYR176 3.3 14.7 1.0
CE1 A:PHE168 3.5 9.4 1.0
C1 A:3KP2001 3.7 10.6 0.6
CZ A:PHE273 3.8 9.6 1.0
CZ A:PHE168 3.9 8.6 1.0
CE2 A:PHE273 4.0 8.7 1.0
CZ A:PHE149 4.0 11.0 1.0
CL A:3KP2001 4.1 11.2 0.6
CD2 A:HIS272 4.2 8.0 1.0
CB A:ALA172 4.3 9.9 1.0
CL A:CL2003 4.4 11.4 0.4
CG A:TYR176 4.5 10.8 1.0
CD1 A:PHE168 4.6 8.1 1.0
CZ A:TYR176 4.7 15.6 1.0
CE1 A:PHE149 4.7 9.6 1.0
CG A:HIS272 4.7 6.0 1.0
O A:ALA172 4.8 8.2 1.0
O A:ASN41 4.8 8.4 1.0
NE2 A:HIS272 4.8 7.9 1.0
CE1 A:PHE245 4.8 11.2 1.0
C A:ALA172 4.9 8.1 1.0
CE2 A:PHE149 4.9 8.8 1.0
CB A:TYR176 5.0 8.7 1.0
CE1 A:PHE273 5.0 8.8 1.0

Reference:

M.Lahoda, J.R.Mesters, A.Stsiapanava, R.Chaloupkova, M.Kuty, J.Damborsky, I.Kuta Smatanova. Crystallographic Analysis of 1,2,3-Trichloropropane Biodegradation By the Haloalkane Dehalogenase DHAA31. Acta Crystallogr.,Sect.D V. 70 209 2014.
ISSN: ISSN 0907-4449
PubMed: 24531456
DOI: 10.1107/S1399004713026254
Page generated: Sun Jul 21 14:08:58 2024

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