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Chlorine in PDB 3ld6: Crystal Structure of Human Lanosterol 14ALPHA-Demethylase (CYP51) in Complex with Ketoconazole

Enzymatic activity of Crystal Structure of Human Lanosterol 14ALPHA-Demethylase (CYP51) in Complex with Ketoconazole

All present enzymatic activity of Crystal Structure of Human Lanosterol 14ALPHA-Demethylase (CYP51) in Complex with Ketoconazole:
1.14.13.70;

Protein crystallography data

The structure of Crystal Structure of Human Lanosterol 14ALPHA-Demethylase (CYP51) in Complex with Ketoconazole, PDB code: 3ld6 was solved by N.Strushkevich, W.Tempel, F.Mackenzie, C.H.Arrowsmith, A.M.Edwards, C.Bountra, J.Weigelt, H.Park, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 24.29 / 2.80
Space group P 4 21 2
Cell size a, b, c (Å), α, β, γ (°) 145.726, 145.726, 110.341, 90.00, 90.00, 90.00
R / Rfree (%) 21.2 / 27.5

Other elements in 3ld6:

The structure of Crystal Structure of Human Lanosterol 14ALPHA-Demethylase (CYP51) 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 Crystal Structure of Human Lanosterol 14ALPHA-Demethylase (CYP51) in Complex with Ketoconazole (pdb code 3ld6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Human Lanosterol 14ALPHA-Demethylase (CYP51) in Complex with Ketoconazole, PDB code: 3ld6:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3ld6

Go back to Chlorine Binding Sites List in 3ld6
Chlorine binding site 1 out of 4 in the Crystal Structure of Human Lanosterol 14ALPHA-Demethylase (CYP51) 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 Crystal Structure of Human Lanosterol 14ALPHA-Demethylase (CYP51) in Complex with Ketoconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:51.1
occ:1.00
 CL1 A:KKK602 0.0 51.1 1.0
C11 A:KKK602 1.8 50.6 1.0
C10 A:KKK602 2.7 50.8 1.0
C12 A:KKK602 2.8 50.2 1.0
O A:GLY307 3.6 45.7 1.0
CA A:GLY307 3.8 45.5 1.0
C A:GLY307 3.9 45.9 1.0
C9 A:KKK602 4.0 50.9 1.0
C13 A:KKK602 4.1 49.4 1.0
CMD A:HEM601 4.2 32.4 1.0
CB A:ALA311 4.3 49.6 1.0
CE1 A:PHE139 4.3 42.2 1.0
C8 A:KKK602 4.6 48.8 1.0
CZ A:PHE139 4.6 41.7 1.0
C2D A:HEM601 4.7 32.1 1.0
N A:LEU308 4.7 46.5 1.0
CHD A:HEM601 4.8 31.8 1.0
CD1 A:PHE139 4.9 43.0 1.0
C1D A:HEM601 5.0 31.8 1.0

Chlorine binding site 2 out of 4 in 3ld6

Go back to Chlorine Binding Sites List in 3ld6
Chlorine binding site 2 out of 4 in the Crystal Structure of Human Lanosterol 14ALPHA-Demethylase (CYP51) 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 Crystal Structure of Human Lanosterol 14ALPHA-Demethylase (CYP51) in Complex with Ketoconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:52.0
occ:1.00
 CL2 A:KKK602 0.0 52.0 1.0
C9 A:KKK602 1.8 50.9 1.0
C10 A:KKK602 2.7 50.8 1.0
O2 A:KKK602 2.8 49.0 1.0
C8 A:KKK602 2.8 48.8 1.0
C5 A:KKK602 3.2 47.3 1.0
C3 A:KKK602 3.2 42.0 1.0
C4 A:KKK602 3.5 45.6 1.0
N1 A:KKK602 3.6 42.9 1.0
CZ A:PHE234 3.7 65.5 1.0
CZ A:PHE139 3.8 41.7 1.0
CE2 A:PHE234 4.0 65.9 1.0
C7 A:KKK602 4.0 48.8 1.0
C11 A:KKK602 4.0 50.6 1.0
C13 A:KKK602 4.1 49.4 1.0
C2 A:KKK602 4.3 41.2 1.0
O1 A:KKK602 4.5 46.6 1.0
CA A:ALA311 4.6 49.7 1.0
CE1 A:PHE139 4.6 42.2 1.0
C12 A:KKK602 4.6 50.2 1.0
N A:ALA311 4.6 49.4 1.0
CE1 A:PHE234 4.7 65.6 1.0
CB A:LEU310 4.7 49.2 1.0
C A:LEU310 4.7 49.3 1.0
C1 A:KKK602 4.7 42.0 1.0
CE2 A:PHE139 4.8 41.1 1.0
O A:LEU310 4.8 49.7 1.0
CB A:ALA311 4.9 49.6 1.0
C6 A:KKK602 5.0 47.5 1.0

Chlorine binding site 3 out of 4 in 3ld6

Go back to Chlorine Binding Sites List in 3ld6
Chlorine binding site 3 out of 4 in the Crystal Structure of Human Lanosterol 14ALPHA-Demethylase (CYP51) 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 Crystal Structure of Human Lanosterol 14ALPHA-Demethylase (CYP51) in Complex with Ketoconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:67.2
occ:1.00
 CL1 B:KKK602 0.0 67.2 1.0
C11 B:KKK602 1.8 65.3 1.0
C10 B:KKK602 2.7 64.7 1.0
C12 B:KKK602 2.8 64.3 1.0
O B:GLY307 3.2 62.6 1.0
C B:GLY307 3.6 62.5 1.0
CA B:GLY307 3.7 62.4 1.0
CMD B:HEM601 4.0 46.0 1.0
C9 B:KKK602 4.0 64.3 1.0
C13 B:KKK602 4.1 63.3 1.0
CB B:ALA311 4.3 63.9 1.0
C2D B:HEM601 4.5 44.0 1.0
CE1 B:PHE139 4.5 53.9 1.0
CZ B:PHE139 4.6 53.1 1.0
C8 B:KKK602 4.6 62.3 1.0
N B:LEU308 4.6 62.5 1.0
CHD B:HEM601 4.7 45.4 1.0
C1D B:HEM601 4.8 44.2 1.0

Chlorine binding site 4 out of 4 in 3ld6

Go back to Chlorine Binding Sites List in 3ld6
Chlorine binding site 4 out of 4 in the Crystal Structure of Human Lanosterol 14ALPHA-Demethylase (CYP51) 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 Crystal Structure of Human Lanosterol 14ALPHA-Demethylase (CYP51) in Complex with Ketoconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:65.8
occ:1.00
 CL2 B:KKK602 0.0 65.8 1.0
C9 B:KKK602 1.8 64.3 1.0
C10 B:KKK602 2.7 64.7 1.0
O2 B:KKK602 2.8 60.9 1.0
C8 B:KKK602 2.8 62.3 1.0
C3 B:KKK602 3.1 55.0 1.0
C5 B:KKK602 3.2 60.0 1.0
N1 B:KKK602 3.5 56.0 1.0
C4 B:KKK602 3.6 58.2 1.0
CZ B:PHE234 3.7 84.1 1.0
C11 B:KKK602 4.0 65.3 1.0
CZ B:PHE139 4.0 53.1 1.0
C2 B:KKK602 4.0 54.7 1.0
C7 B:KKK602 4.0 60.8 1.0
C13 B:KKK602 4.1 63.3 1.0
CE2 B:PHE234 4.1 83.9 1.0
N B:ALA311 4.2 64.0 1.0
CA B:ALA311 4.3 64.0 1.0
C1 B:KKK602 4.6 54.7 1.0
C12 B:KKK602 4.6 64.3 1.0
CB B:ALA311 4.6 63.9 1.0
CE1 B:PHE234 4.6 83.8 1.0
O1 B:KKK602 4.6 59.0 1.0
C B:LEU310 4.7 64.0 1.0
CB B:LEU310 4.7 64.0 1.0
N2 B:KKK602 4.8 53.9 1.0
CE2 B:PHE139 4.9 52.7 1.0
CE1 B:PHE139 4.9 53.9 1.0

Reference:

N.Strushkevich, S.A.Usanov, H.W.Park. Structural Basis of Human CYP51 Inhibition By Antifungal Azoles. J.Mol.Biol. V. 397 1067 2010.
ISSN: ISSN 0022-2836
PubMed: 20149798
DOI: 10.1016/J.JMB.2010.01.075
Page generated: Sat Dec 12 09:52:59 2020

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