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Chlorine in PDB 2o2h: Crystal Structure of Haloalkane Dehalogenase RV2579 From Mycobacterium Tuberculosis Complexed with 1,2-Dichloroethane

Enzymatic activity of Crystal Structure of Haloalkane Dehalogenase RV2579 From Mycobacterium Tuberculosis Complexed with 1,2-Dichloroethane

All present enzymatic activity of Crystal Structure of Haloalkane Dehalogenase RV2579 From Mycobacterium Tuberculosis Complexed with 1,2-Dichloroethane:
3.8.1.5;

Protein crystallography data

The structure of Crystal Structure of Haloalkane Dehalogenase RV2579 From Mycobacterium Tuberculosis Complexed with 1,2-Dichloroethane, PDB code: 2o2h was solved by P.A.Mazumdar, J.Hulecki, M.M.Cherney, C.R.Garen, M.N.G.James, Tbstructural Genomics Consortium (Tbsgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.26 / 1.60
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 62.120, 64.460, 134.210, 90.00, 90.00, 90.00
R / Rfree (%) 14.3 / 17.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Haloalkane Dehalogenase RV2579 From Mycobacterium Tuberculosis Complexed with 1,2-Dichloroethane (pdb code 2o2h). 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 Haloalkane Dehalogenase RV2579 From Mycobacterium Tuberculosis Complexed with 1,2-Dichloroethane, PDB code: 2o2h:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 2o2h

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Chlorine binding site 1 out of 5 in the Crystal Structure of Haloalkane Dehalogenase RV2579 From Mycobacterium Tuberculosis Complexed with 1,2-Dichloroethane


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 Haloalkane Dehalogenase RV2579 From Mycobacterium Tuberculosis Complexed with 1,2-Dichloroethane within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:10.6
occ:1.00
 O A:HOH532 3.1 33.2 1.0
NE1 A:TRP110 3.3 11.4 1.0
N A:PRO209 3.4 9.2 1.0
CA A:PRO209 3.6 8.6 1.0
ND2 A:ASN39 3.6 10.3 1.0
CD A:PRO209 3.6 10.5 1.0
CD1 A:TRP110 3.7 10.4 1.0
CZ A:PHE170 3.7 11.7 1.0
C A:TRP208 3.7 9.9 1.0
CB A:PRO209 3.8 10.4 1.0
CE1 A:PHE170 3.9 11.3 1.0
CB A:TRP208 4.0 10.1 1.0
CB A:ASN39 4.1 11.4 1.0
O A:TRP208 4.1 10.8 1.0
CD1 A:LEU212 4.1 12.1 1.0
CE2 A:PHE152 4.2 12.3 1.0
CG A:LEU212 4.3 9.2 1.0
CG A:ASN39 4.3 11.5 1.0
CG A:PRO209 4.4 9.5 1.0
CD2 A:LEU212 4.4 10.0 1.0
CA A:TRP208 4.5 8.2 1.0
CE2 A:TRP110 4.6 10.9 1.0
O A:HOH466 4.7 33.1 1.0
OD2 A:ASP109 4.8 13.0 1.0
CE2 A:PHE170 4.8 10.7 1.0
C A:PRO209 4.9 10.3 1.0
CZ A:PHE152 5.0 12.2 1.0
OD1 A:ASP109 5.0 22.2 1.0
CD2 A:PHE152 5.0 12.4 1.0

Chlorine binding site 2 out of 5 in 2o2h

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Chlorine binding site 2 out of 5 in the Crystal Structure of Haloalkane Dehalogenase RV2579 From Mycobacterium Tuberculosis Complexed with 1,2-Dichloroethane


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 Haloalkane Dehalogenase RV2579 From Mycobacterium Tuberculosis Complexed with 1,2-Dichloroethane within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:39.1
occ:0.50
 CL1 A:DCE303 0.0 39.1 0.5
C1 A:DCE303 1.3 42.0 0.5
C1 A:DCE303 1.7 37.1 0.5
CL1 A:DCE303 2.0 42.0 0.5
CL2 A:DCE303 2.6 37.9 0.5
C2 A:DCE303 2.7 36.4 0.5
O A:HOH532 2.7 33.2 1.0
C2 A:DCE303 2.7 42.5 0.5
O A:HOH466 3.1 33.1 1.0
CZ2 A:TRP144 3.7 14.6 1.0
CH2 A:TRP144 3.8 15.8 1.0
CL2 A:DCE303 3.8 42.3 0.5
CG2 A:ILE249 3.9 13.6 1.0
NE2 A:HIS273 3.9 15.8 1.0
CZ A:PHE152 4.0 12.2 1.0
CE1 A:HIS273 4.0 14.8 1.0
CD2 A:HIS273 4.1 14.5 1.0
CG A:HIS273 4.2 10.3 1.0
ND1 A:HIS273 4.2 13.1 1.0
OD1 A:ASP109 4.3 22.2 1.0
CE2 A:PHE152 4.5 12.3 1.0
CE1 A:PHE152 4.7 12.8 1.0
CE2 A:TRP144 4.7 14.8 1.0
CZ3 A:TRP144 4.9 17.5 1.0
CB A:HIS273 5.0 11.3 1.0

Chlorine binding site 3 out of 5 in 2o2h

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Chlorine binding site 3 out of 5 in the Crystal Structure of Haloalkane Dehalogenase RV2579 From Mycobacterium Tuberculosis Complexed with 1,2-Dichloroethane


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 Haloalkane Dehalogenase RV2579 From Mycobacterium Tuberculosis Complexed with 1,2-Dichloroethane within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:42.0
occ:0.50
 CL1 A:DCE303 0.0 42.0 0.5
C1 A:DCE303 0.9 37.1 0.5
C1 A:DCE303 1.7 42.0 0.5
CL1 A:DCE303 2.0 39.1 0.5
O A:HOH466 2.2 33.1 1.0
C2 A:DCE303 2.4 36.4 0.5
C2 A:DCE303 2.6 42.5 0.5
O A:HOH532 3.3 33.2 1.0
CL2 A:DCE303 3.5 37.9 0.5
CG1 A:VAL174 3.7 14.2 1.0
CD2 A:HIS273 3.7 14.5 1.0
CL2 A:DCE303 3.8 42.3 0.5
CZ A:PHE152 3.8 12.2 1.0
CE2 A:PHE170 3.8 10.7 1.0
CZ A:PHE170 3.9 11.7 1.0
NE2 A:HIS273 4.1 15.8 1.0
CZ A:PHE274 4.1 14.4 1.0
CG A:HIS273 4.2 10.3 1.0
CE2 A:PHE274 4.3 15.0 1.0
CE1 A:PHE152 4.5 12.8 1.0
CE2 A:PHE152 4.6 12.3 1.0
CE1 A:HIS273 4.7 14.8 1.0
CB A:HIS273 4.8 11.3 1.0
ND1 A:HIS273 4.8 13.1 1.0
OD1 A:ASP109 4.9 22.2 1.0
O A:ASN39 4.9 14.2 1.0

Chlorine binding site 4 out of 5 in 2o2h

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Chlorine binding site 4 out of 5 in the Crystal Structure of Haloalkane Dehalogenase RV2579 From Mycobacterium Tuberculosis Complexed with 1,2-Dichloroethane


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 Haloalkane Dehalogenase RV2579 From Mycobacterium Tuberculosis Complexed with 1,2-Dichloroethane within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:37.9
occ:0.50
 CL2 A:DCE303 0.0 37.9 0.5
C2 A:DCE303 1.7 42.5 0.5
C2 A:DCE303 1.7 36.4 0.5
CL2 A:DCE303 1.8 42.3 0.5
C1 A:DCE303 1.8 42.0 0.5
C1 A:DCE303 2.6 37.1 0.5
CL1 A:DCE303 2.6 39.1 0.5
CL1 A:DCE303 3.5 42.0 0.5
CG A:PRO145 3.6 17.9 1.0
CG2 A:ILE249 3.7 13.6 1.0
CB A:ALA248 3.8 14.3 1.0
CZ2 A:TRP144 4.2 14.6 1.0
O A:ACT302 4.2 43.7 1.0
CD A:PRO145 4.3 14.9 1.0
CG2 A:VAL148 4.3 13.3 1.0
CB A:HIS273 4.4 11.3 1.0
CG A:HIS273 4.4 10.3 1.0
CE2 A:TRP144 4.5 14.8 1.0
ND1 A:HIS273 4.6 13.1 1.0
CB A:PRO145 4.6 17.6 1.0
CH2 A:TRP144 4.7 15.8 1.0
NE1 A:TRP144 4.8 15.0 1.0
CE1 A:PHE152 4.9 12.8 1.0
CZ A:PHE152 4.9 12.2 1.0
CD2 A:HIS273 5.0 14.5 1.0

Chlorine binding site 5 out of 5 in 2o2h

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Chlorine binding site 5 out of 5 in the Crystal Structure of Haloalkane Dehalogenase RV2579 From Mycobacterium Tuberculosis Complexed with 1,2-Dichloroethane


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 Haloalkane Dehalogenase RV2579 From Mycobacterium Tuberculosis Complexed with 1,2-Dichloroethane within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:42.3
occ:0.50
 CL2 A:DCE303 0.0 42.3 0.5
C2 A:DCE303 1.4 36.4 0.5
C2 A:DCE303 1.7 42.5 0.5
CL2 A:DCE303 1.8 37.9 0.5
C1 A:DCE303 2.6 42.0 0.5
O A:ACT302 2.7 43.7 1.0
C1 A:DCE303 2.9 37.1 0.5
CB A:ALA178 3.7 14.1 1.0
C A:ACT302 3.7 44.4 1.0
CL1 A:DCE303 3.8 42.0 0.5
CL1 A:DCE303 3.8 39.1 0.5
CB A:ALA248 3.9 14.3 1.0
OXT A:ACT302 4.0 44.1 1.0
CB A:HIS273 4.0 11.3 1.0
CG2 A:VAL148 4.2 13.3 1.0
O A:HOH358 4.2 19.6 1.0
CG A:PRO145 4.2 17.9 1.0
CG A:HIS273 4.5 10.3 1.0
CG1 A:VAL174 4.8 14.2 1.0
CB A:PRO145 4.8 17.6 1.0
CG1 A:VAL272 4.9 13.8 1.0

Reference:

P.A.Mazumdar, J.Hulecki, M.M.Cherney, C.R.Garen, M.N.G.James. Crystal Structure of Haloalkane Dehalogenase RV2579 From Mycobacterium Tuberculosis Complexed with 1,2-Dichloroethane To Be Published.
Page generated: Sat Jul 20 09:18:31 2024

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