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Chlorine in PDB 3ojk: Structure of Co-Substituted Homoprotocatechuate 2,3-Dioxygenase in Complex with 4-Nitrocatechol at 1.68 Ang Resolution

Enzymatic activity of Structure of Co-Substituted Homoprotocatechuate 2,3-Dioxygenase in Complex with 4-Nitrocatechol at 1.68 Ang Resolution

All present enzymatic activity of Structure of Co-Substituted Homoprotocatechuate 2,3-Dioxygenase in Complex with 4-Nitrocatechol at 1.68 Ang Resolution:
1.13.11.15;

Protein crystallography data

The structure of Structure of Co-Substituted Homoprotocatechuate 2,3-Dioxygenase in Complex with 4-Nitrocatechol at 1.68 Ang Resolution, PDB code: 3ojk was solved by A.J.Fielding, E.G.Kovaleva, E.R.Farquhar, J.D.Lipscomb, L.Que Jr., with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.96 / 1.68
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 110.102, 150.395, 95.941, 90.00, 90.00, 90.00
R / Rfree (%) 15.3 / 18.2

Other elements in 3ojk:

The structure of Structure of Co-Substituted Homoprotocatechuate 2,3-Dioxygenase in Complex with 4-Nitrocatechol at 1.68 Ang Resolution also contains other interesting chemical elements:

Cobalt (Co) 4 atoms
Calcium (Ca) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Co-Substituted Homoprotocatechuate 2,3-Dioxygenase in Complex with 4-Nitrocatechol at 1.68 Ang Resolution (pdb code 3ojk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of Co-Substituted Homoprotocatechuate 2,3-Dioxygenase in Complex with 4-Nitrocatechol at 1.68 Ang Resolution, PDB code: 3ojk:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3ojk

Go back to Chlorine Binding Sites List in 3ojk
Chlorine binding site 1 out of 4 in the Structure of Co-Substituted Homoprotocatechuate 2,3-Dioxygenase in Complex with 4-Nitrocatechol at 1.68 Ang Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Co-Substituted Homoprotocatechuate 2,3-Dioxygenase in Complex with 4-Nitrocatechol at 1.68 Ang Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl700

b:16.5
occ:0.20
 O10 A:4NC601 1.1 16.6 0.8
NH1 A:ARG243 2.5 25.5 1.0
N9 A:4NC601 2.6 21.2 0.8
C3 A:4NC601 3.0 17.8 0.8
NH2 A:ARG243 3.0 20.3 1.0
C4 A:4NC601 3.1 18.1 0.8
CZ A:ARG243 3.2 21.9 1.0
CE1 A:HIS248 3.2 16.6 1.0
O11 A:4NC601 3.4 23.4 0.8
ND1 A:HIS248 3.4 13.6 1.0
OH A:TYR257 3.6 16.9 1.0
NH1 A:ARG293 3.6 21.3 1.0
CB A:ARG293 3.6 15.2 1.0
CD A:ARG293 3.7 18.6 1.0
CZ2 A:TRP304 3.7 19.4 1.0
CH2 A:TRP304 3.8 21.6 1.0
O A:ARG293 3.9 16.9 1.0
CG A:ARG293 4.0 17.4 1.0
CA A:ARG293 4.1 15.7 1.0
C2 A:4NC601 4.2 17.9 0.8
C A:ARG293 4.3 15.1 1.0
NE2 A:HIS248 4.4 14.4 1.0
C5 A:4NC601 4.4 17.3 0.8
CE2 A:TYR257 4.4 17.6 1.0
CZ A:TYR257 4.4 16.5 1.0
CE2 A:TRP304 4.5 17.9 1.0
NE A:ARG243 4.5 22.2 1.0
CZ3 A:TRP304 4.5 24.1 1.0
CZ A:ARG293 4.6 18.9 1.0
NE A:ARG293 4.6 17.0 1.0
CG A:HIS248 4.7 14.7 1.0
O8 A:4NC601 4.8 16.2 0.8

Chlorine binding site 2 out of 4 in 3ojk

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Chlorine binding site 2 out of 4 in the Structure of Co-Substituted Homoprotocatechuate 2,3-Dioxygenase in Complex with 4-Nitrocatechol at 1.68 Ang Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Co-Substituted Homoprotocatechuate 2,3-Dioxygenase in Complex with 4-Nitrocatechol at 1.68 Ang Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl700

b:21.9
occ:1.00
 NH1 B:ARG293 3.2 18.2 1.0
NH1 B:ARG243 3.2 18.3 1.0
CE1 B:HIS248 3.3 16.4 1.0
O B:HOH1050 3.3 22.5 1.0
NH2 B:ARG243 3.3 18.1 1.0
ND1 B:HIS248 3.4 15.6 1.0
CB B:ARG293 3.5 15.2 1.0
CD B:ARG293 3.5 18.0 1.0
CG B:ARG293 3.6 16.5 1.0
CZ B:ARG243 3.7 16.9 1.0
O B:ARG293 3.7 15.8 1.0
CA B:ARG293 3.8 14.7 1.0
OH B:TYR257 4.0 13.8 1.0
CH2 B:TRP304 4.1 19.9 1.0
C B:ARG293 4.1 14.6 1.0
CZ B:ARG293 4.2 16.0 1.0
CZ2 B:TRP304 4.2 19.7 1.0
NE B:ARG293 4.3 16.6 1.0
NE2 B:HIS248 4.4 15.1 1.0
CG B:HIS248 4.6 14.6 1.0
CZ3 B:TRP304 4.7 21.5 1.0
O B:HOH777 4.9 11.8 1.0
CE2 B:TRP304 4.9 16.0 1.0
CZ B:TYR257 5.0 15.0 1.0

Chlorine binding site 3 out of 4 in 3ojk

Go back to Chlorine Binding Sites List in 3ojk
Chlorine binding site 3 out of 4 in the Structure of Co-Substituted Homoprotocatechuate 2,3-Dioxygenase in Complex with 4-Nitrocatechol at 1.68 Ang Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Co-Substituted Homoprotocatechuate 2,3-Dioxygenase in Complex with 4-Nitrocatechol at 1.68 Ang Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl700

b:11.9
occ:0.20
 O10 C:4NC601 0.7 17.6 0.8
N9 C:4NC601 2.2 23.7 0.8
O11 C:4NC601 2.9 25.3 0.8
C4 C:4NC601 2.9 19.9 0.8
NH1 C:ARG243 3.0 20.2 1.0
C3 C:4NC601 3.0 19.1 0.8
NH2 C:ARG243 3.0 20.8 1.0
CE1 C:HIS248 3.3 15.2 1.0
NH1 C:ARG293 3.3 20.8 1.0
ND1 C:HIS248 3.4 15.0 1.0
CZ C:ARG243 3.4 19.9 1.0
CB C:ARG293 3.5 16.5 1.0
CD C:ARG293 3.6 17.3 1.0
CG C:ARG293 3.6 17.6 1.0
O C:ARG293 3.8 16.9 1.0
CA C:ARG293 3.9 16.1 1.0
OH C:TYR257 3.9 12.7 1.0
CH2 C:TRP304 4.0 19.9 1.0
CZ2 C:TRP304 4.1 20.2 1.0
C C:ARG293 4.1 16.2 1.0
C5 C:4NC601 4.2 17.5 0.8
C2 C:4NC601 4.3 19.6 0.8
CZ C:ARG293 4.3 19.0 1.0
NE C:ARG293 4.4 17.3 1.0
NE2 C:HIS248 4.5 15.0 1.0
CZ3 C:TRP304 4.6 19.6 1.0
CG C:HIS248 4.7 14.7 1.0
NE C:ARG243 4.8 18.2 1.0
CE2 C:TRP304 4.8 15.8 1.0
CZ C:TYR257 4.9 12.2 1.0
CE2 C:TYR257 4.9 13.0 1.0
O8 C:4NC601 5.0 12.4 0.8

Chlorine binding site 4 out of 4 in 3ojk

Go back to Chlorine Binding Sites List in 3ojk
Chlorine binding site 4 out of 4 in the Structure of Co-Substituted Homoprotocatechuate 2,3-Dioxygenase in Complex with 4-Nitrocatechol at 1.68 Ang Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Co-Substituted Homoprotocatechuate 2,3-Dioxygenase in Complex with 4-Nitrocatechol at 1.68 Ang Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl700

b:11.3
occ:0.20
 O10 D:4NC601 1.0 15.6 0.8
N9 D:4NC601 2.5 20.0 0.8
NH1 D:ARG243 2.9 22.4 1.0
C3 D:4NC601 3.0 16.3 0.8
NH2 D:ARG243 3.0 17.1 1.0
C4 D:4NC601 3.1 14.9 0.8
CE1 D:HIS248 3.3 12.4 1.0
O11 D:4NC601 3.4 19.3 0.8
NH1 D:ARG293 3.4 13.8 1.0
CZ D:ARG243 3.4 17.6 1.0
ND1 D:HIS248 3.5 13.2 1.0
CB D:ARG293 3.5 13.4 1.0
CD D:ARG293 3.6 14.4 1.0
CG D:ARG293 3.7 13.5 1.0
OH D:TYR257 3.8 13.8 1.0
CH2 D:TRP304 3.8 20.0 1.0
CZ2 D:TRP304 3.9 18.1 1.0
O D:ARG293 3.9 13.2 1.0
CA D:ARG293 4.0 12.4 1.0
C2 D:4NC601 4.2 17.3 0.8
C D:ARG293 4.3 12.6 1.0
CZ D:ARG293 4.3 15.2 1.0
NE D:ARG293 4.4 14.5 1.0
C5 D:4NC601 4.4 14.7 0.8
CZ3 D:TRP304 4.5 22.4 1.0
NE2 D:HIS248 4.5 10.5 1.0
CE2 D:TRP304 4.6 15.5 1.0
CZ D:TYR257 4.7 12.2 1.0
NE D:ARG243 4.7 17.3 1.0
CE2 D:TYR257 4.8 12.1 1.0
CG D:HIS248 4.8 12.0 1.0
O8 D:4NC601 4.8 13.6 0.8

Reference:

A.J.Fielding, E.G.Kovaleva, E.R.Farquhar, J.D.Lipscomb, L.Que. A Hyperactive Cobalt-Substituted Extradiol-Cleaving Catechol Dioxygenase. J.Biol.Inorg.Chem. V. 16 341 2011.
ISSN: ISSN 0949-8257
PubMed: 21153851
DOI: 10.1007/S00775-010-0732-0
Page generated: Sun Jul 21 01:42:36 2024

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