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Chlorine in PDB 3ozw: The Crystal Structure of Flavohemoglobin From R. Eutrophus in Complex with Ketoconazole

Enzymatic activity of The Crystal Structure of Flavohemoglobin From R. Eutrophus in Complex with Ketoconazole

All present enzymatic activity of The Crystal Structure of Flavohemoglobin From R. Eutrophus in Complex with Ketoconazole:
1.14.12.17;

Protein crystallography data

The structure of The Crystal Structure of Flavohemoglobin From R. Eutrophus in Complex with Ketoconazole, PDB code: 3ozw was solved by E.El Hammi, E.Warkentin, U.Demmer, U.Ermler, L.Baciou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.30
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 87.120, 87.120, 292.160, 90.00, 90.00, 90.00
R / Rfree (%) 20.5 / 24.1

Other elements in 3ozw:

The structure of The Crystal Structure of Flavohemoglobin From R. Eutrophus in Complex with Ketoconazole also contains other interesting chemical elements:

Iron (Fe) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The Crystal Structure of Flavohemoglobin From R. Eutrophus in Complex with Ketoconazole (pdb code 3ozw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the The Crystal Structure of Flavohemoglobin From R. Eutrophus in Complex with Ketoconazole, PDB code: 3ozw:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3ozw

Go back to Chlorine Binding Sites List in 3ozw
Chlorine binding site 1 out of 4 in the The Crystal Structure of Flavohemoglobin From R. Eutrophus in Complex with Ketoconazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Crystal Structure of Flavohemoglobin From R. Eutrophus in Complex with Ketoconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl413

b:67.0
occ:1.00
 CL1 A:KKK413 0.0 67.0 1.0
C11 A:KKK413 1.8 47.0 1.0
C10 A:KKK413 2.7 49.4 1.0
C12 A:KKK413 2.7 42.4 1.0
C35 A:DGG416 3.3 44.1 1.0
C32 A:DGG416 3.3 53.1 1.0
C34 A:DGG416 3.4 50.5 1.0
CD2 A:LEU102 3.5 31.2 1.0
C33 A:DGG416 3.9 56.0 1.0
C9 A:KKK413 4.0 45.2 1.0
C13 A:KKK413 4.0 36.2 1.0
CMB A:HEM404 4.0 23.3 1.0
C2B A:HEM404 4.4 24.5 1.0
C36 A:DGG416 4.4 51.0 1.0
C31 A:DGG416 4.4 53.0 1.0
C8 A:KKK413 4.5 42.9 1.0
CD1 A:TYR126 4.6 25.9 1.0
C30 A:DGG416 4.6 57.0 1.0
CG A:LEU102 4.8 37.3 1.0
C3B A:HEM404 4.9 22.4 1.0
CE1 A:TYR126 4.9 27.7 1.0
C1B A:HEM404 5.0 29.2 1.0

Chlorine binding site 2 out of 4 in 3ozw

Go back to Chlorine Binding Sites List in 3ozw
Chlorine binding site 2 out of 4 in the The Crystal Structure of Flavohemoglobin From R. Eutrophus in Complex with Ketoconazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Crystal Structure of Flavohemoglobin From R. Eutrophus in Complex with Ketoconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl413

b:50.3
occ:1.00
 CL2 A:KKK413 0.0 50.3 1.0
C9 A:KKK413 1.8 45.2 1.0
C10 A:KKK413 2.7 49.4 1.0
C8 A:KKK413 2.8 42.9 1.0
C5 A:KKK413 3.2 51.6 1.0
O2 A:KKK413 3.3 67.4 1.0
C4 A:KKK413 3.4 56.4 1.0
CD2 A:PHE28 3.9 34.6 1.0
C11 A:KKK413 4.0 47.0 1.0
CG1 A:ILE25 4.0 43.5 1.0
CD1 A:LEU102 4.0 35.9 1.0
CE2 A:PHE28 4.0 35.1 1.0
C13 A:KKK413 4.1 36.2 1.0
C3 A:KKK413 4.1 40.2 1.0
N1 A:KKK413 4.2 49.9 1.0
C7 A:KKK413 4.4 77.4 1.0
CD2 A:LEU57 4.5 40.2 1.0
C12 A:KKK413 4.5 42.4 1.0
CG A:PHE28 4.6 34.4 1.0
CD1 A:LEU57 4.6 39.7 1.0
CD1 A:ILE25 4.6 53.8 1.0
O1 A:KKK413 4.6 59.1 1.0
CZ A:PHE28 4.9 33.6 1.0
CD2 A:LEU102 4.9 31.2 1.0

Chlorine binding site 3 out of 4 in 3ozw

Go back to Chlorine Binding Sites List in 3ozw
Chlorine binding site 3 out of 4 in the The Crystal Structure of Flavohemoglobin From R. Eutrophus in Complex with Ketoconazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Crystal Structure of Flavohemoglobin From R. Eutrophus in Complex with Ketoconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl413

b:0.8
occ:1.00
 CL1 B:KKK413 0.0 0.8 1.0
C11 B:KKK413 1.8 73.2 1.0
C12 B:KKK413 2.7 61.8 1.0
C10 B:KKK413 2.8 62.2 1.0
CD2 B:LEU102 3.8 42.8 1.0
C13 B:KKK413 4.0 39.5 1.0
C9 B:KKK413 4.1 53.3 1.0
CD1 B:LEU57 4.3 50.3 1.0
C8 B:KKK413 4.5 50.1 1.0
CD1 B:LEU102 4.7 45.2 1.0
CG B:LEU102 4.8 44.9 1.0
CG1 B:VAL61 4.8 44.1 1.0
CMB B:HEM404 5.0 22.0 1.0

Chlorine binding site 4 out of 4 in 3ozw

Go back to Chlorine Binding Sites List in 3ozw
Chlorine binding site 4 out of 4 in the The Crystal Structure of Flavohemoglobin From R. Eutrophus in Complex with Ketoconazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The Crystal Structure of Flavohemoglobin From R. Eutrophus in Complex with Ketoconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl413

b:55.1
occ:1.00
 CL2 B:KKK413 0.0 55.1 1.0
C9 B:KKK413 1.8 53.3 1.0
C10 B:KKK413 2.7 62.2 1.0
C8 B:KKK413 2.9 50.1 1.0
O2 B:KKK413 3.2 82.8 1.0
C5 B:KKK413 3.4 68.4 1.0
CG1 B:ILE25 3.4 50.3 1.0
CD2 B:PHE28 3.5 28.5 1.0
CE2 B:PHE28 3.8 27.6 1.0
C4 B:KKK413 3.9 60.1 1.0
CD1 B:LEU102 4.0 45.2 1.0
C11 B:KKK413 4.1 73.2 1.0
C13 B:KKK413 4.2 39.5 1.0
CD1 B:ILE25 4.2 60.9 1.0
CG B:PHE28 4.2 28.7 1.0
CD2 B:LEU57 4.4 61.0 1.0
C7 B:KKK413 4.5 0.7 1.0
C3 B:KKK413 4.5 37.0 1.0
C12 B:KKK413 4.6 61.8 1.0
CB B:PHE28 4.7 29.4 1.0
O1 B:KKK413 4.7 63.6 1.0
CB B:ILE25 4.7 49.2 1.0
N1 B:KKK413 4.7 34.5 1.0
CA B:ILE25 4.7 43.7 1.0
CD1 B:LEU57 4.7 50.3 1.0
CZ B:PHE28 4.7 25.7 1.0
CD1 B:PHE28 5.0 27.3 1.0

Reference:

E.El Hammi, E.Warkentin, U.Demmer, F.Limam, N.M.Marzouki, U.Ermler, L.Baciou. Structure of Ralstonia Eutropha Flavohemoglobin in Complex with Three Antibiotic Azole Compounds. Biochemistry V. 50 1255 2011.
ISSN: ISSN 0006-2960
PubMed: 21210640
DOI: 10.1021/BI101650Q
Page generated: Sun Jul 21 02:05:23 2024

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