Atomistry » Chlorine » PDB 3lcd-3lnr » 3ld6
Atomistry »
  Chlorine »
    PDB 3lcd-3lnr »
      3ld6 »

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: Fri Jul 11 07:26:22 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy