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

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

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

Protein crystallography data

The structure of Crystal Structure of Human Lanosterol 14ALPHA-Demethylase (CYP51) in Complex with Econazole, PDB code: 3jus was solved by N.Strushkevich, F.Mackenzie, C.H.Arrowsmith, A.M.Edwards, C.Bountra, J.Weigelt, S.A.Usanov, 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) 24.52 / 2.90
Space group P 4 21 2
Cell size a, b, c (Å), α, β, γ (°) 146.626, 146.626, 110.560, 90.00, 90.00, 90.00
R / Rfree (%) 20.3 / 27.2

Other elements in 3jus:

The structure of Crystal Structure of Human Lanosterol 14ALPHA-Demethylase (CYP51) in Complex with Econazole also contains other interesting chemical elements:

Iron (Fe) 2 atoms

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Lanosterol 14ALPHA-Demethylase (CYP51) in Complex with Econazole (pdb code 3jus). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the Crystal Structure of Human Lanosterol 14ALPHA-Demethylase (CYP51) in Complex with Econazole, PDB code: 3jus:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 in 3jus

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Chlorine binding site 1 out of 12 in the Crystal Structure of Human Lanosterol 14ALPHA-Demethylase (CYP51) in Complex with Econazole


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 Econazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:61.4
occ:0.50
 CL4 A:ECN602 0.0 61.4 0.5
C16 A:ECL600 1.6 68.2 0.5
CL8 A:ECL600 1.6 68.9 0.5
C14 A:ECN602 1.8 60.9 0.5
C17 A:ECL600 2.1 67.1 0.5
C20 A:ECL600 2.4 64.9 0.5
C15 A:ECL600 2.6 69.4 0.5
C15 A:ECN602 2.7 62.0 0.5
O20 A:ECN602 2.7 58.0 0.5
C5 A:ECN602 2.8 60.4 0.5
C20 A:ECN602 3.1 58.7 0.5
C21 A:ECL600 3.2 68.3 0.5
C19 A:ECN602 3.3 57.0 0.5
CE1 A:TYR131 3.4 54.6 1.0
O20 A:ECL600 3.5 63.4 0.5
C19 A:ECL600 3.6 63.4 0.5
C8 A:ECN602 3.6 58.3 0.5
C14 A:ECL600 3.6 70.1 0.5
C8 A:ECL600 3.7 63.1 0.5
CZ A:TYR131 3.7 54.6 1.0
OH A:TYR145 3.7 50.6 1.0
CD1 A:TYR131 3.9 55.5 1.0
C5 A:ECL600 3.9 69.4 0.5
C16 A:ECN602 4.0 63.0 0.5
OH A:TYR131 4.0 54.3 1.0
CBA A:HEM601 4.1 52.5 1.0
C21 A:ECN602 4.1 61.2 0.5
O1A A:HEM601 4.3 54.1 1.0
N1 A:ECN602 4.3 56.1 0.5
CE2 A:TYR131 4.4 54.8 1.0
C17 A:ECN602 4.5 62.5 0.5
C3 A:ECN602 4.6 55.2 0.5
CG A:TYR131 4.6 56.3 1.0
N1 A:ECL600 4.6 62.7 0.5
CGA A:HEM601 4.7 53.6 1.0
C3 A:ECL600 4.7 61.8 0.5
CZ A:TYR145 4.7 52.0 1.0
CD2 A:TYR131 4.8 55.8 1.0
CE1 A:TYR145 4.9 52.5 1.0
CD1 A:ILE377 4.9 52.7 1.0
C1 A:ECN602 4.9 58.9 0.5

Chlorine binding site 2 out of 12 in 3jus

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Chlorine binding site 2 out of 12 in the Crystal Structure of Human Lanosterol 14ALPHA-Demethylase (CYP51) in Complex with Econazole


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 Econazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:61.7
occ:0.50
 CL2 A:ECN602 0.0 61.7 0.5
CL2 A:ECL600 0.8 65.6 0.5
C11 A:ECL600 1.4 64.0 0.5
C11 A:ECN602 1.8 59.4 0.5
C13 A:ECL600 2.1 63.6 0.5
C9 A:ECL600 2.7 63.7 0.5
C9 A:ECN602 2.7 59.1 0.5
C13 A:ECN602 2.8 59.3 0.5
C2 A:ECL600 3.4 63.5 0.5
C10 A:ECL600 3.8 63.8 0.5
CA A:GLY307 3.9 53.8 1.0
C A:GLY307 3.9 54.2 1.0
C10 A:ECN602 4.0 59.0 0.5
C2 A:ECN602 4.1 59.1 0.5
C1 A:ECL600 4.1 63.5 0.5
O A:GLY307 4.2 54.4 1.0
CMD A:HEM601 4.2 46.6 1.0
CD1 A:LEU159 4.4 55.8 1.0
N A:LEU308 4.4 54.5 1.0
C1 A:ECN602 4.6 58.9 0.5
CE1 A:PHE139 4.6 54.7 1.0
O A:MET304 4.7 54.7 1.0
CD1 A:PHE139 4.7 53.8 1.0
CA A:MET304 5.0 54.7 1.0
N A:GLY307 5.0 53.9 1.0

Chlorine binding site 3 out of 12 in 3jus

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Chlorine binding site 3 out of 12 in the Crystal Structure of Human Lanosterol 14ALPHA-Demethylase (CYP51) in Complex with Econazole


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 Econazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:65.6
occ:0.50
 CL8 A:ECN602 0.0 65.6 0.5
CL4 A:ECL600 0.7 72.9 0.5
C16 A:ECN602 1.8 63.0 0.5
C14 A:ECL600 2.2 70.1 0.5
C15 A:ECN602 2.7 62.0 0.5
C17 A:ECN602 2.8 62.5 0.5
C15 A:ECL600 2.8 69.4 0.5
CD1 A:LEU134 3.3 57.9 1.0
C5 A:ECL600 3.3 69.4 0.5
CD2 A:TYR131 3.4 55.8 1.0
CA A:TYR131 3.9 56.0 1.0
CB A:LEU134 3.9 56.4 1.0
O A:TYR131 3.9 56.1 1.0
CG A:TYR131 3.9 56.3 1.0
CB A:TYR131 4.0 55.8 1.0
C14 A:ECN602 4.0 60.9 0.5
C21 A:ECN602 4.1 61.2 0.5
CE2 A:TYR131 4.2 54.8 1.0
C16 A:ECL600 4.2 68.2 0.5
CG A:LEU134 4.2 57.0 1.0
C A:TYR131 4.4 56.1 1.0
C21 A:ECL600 4.5 68.3 0.5
C5 A:ECN602 4.6 60.4 0.5
CD2 A:PHE234 4.8 70.8 1.0
C17 A:ECL600 4.9 67.1 0.5
CE2 A:PHE234 4.9 70.8 1.0
CD1 A:TYR131 4.9 55.5 1.0
O A:VAL130 4.9 55.5 1.0
OG1 A:THR135 5.0 55.9 1.0

Chlorine binding site 4 out of 12 in 3jus

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Chlorine binding site 4 out of 12 in the Crystal Structure of Human Lanosterol 14ALPHA-Demethylase (CYP51) in Complex with Econazole


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 Econazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl600

b:65.6
occ:0.50
 CL2 A:ECL600 0.0 65.6 0.5
CL2 A:ECN602 0.8 61.7 0.5
C11 A:ECL600 1.8 64.0 0.5
C11 A:ECN602 2.3 59.4 0.5
C9 A:ECL600 2.8 63.7 0.5
C13 A:ECL600 2.8 63.6 0.5
C9 A:ECN602 2.8 59.1 0.5
C A:GLY307 3.3 54.2 1.0
C13 A:ECN602 3.5 59.3 0.5
CA A:GLY307 3.5 53.8 1.0
O A:GLY307 3.6 54.4 1.0
N A:LEU308 3.6 54.5 1.0
O A:MET304 4.0 54.7 1.0
C10 A:ECL600 4.1 63.8 0.5
C2 A:ECL600 4.1 63.5 0.5
C10 A:ECN602 4.2 59.0 0.5
CD1 A:LEU159 4.3 55.8 1.0
CA A:LEU308 4.3 54.9 1.0
CMD A:HEM601 4.5 46.6 1.0
N A:GLY307 4.6 53.9 1.0
C1 A:ECL600 4.6 63.5 0.5
C2 A:ECN602 4.6 59.1 0.5
CA A:MET304 4.7 54.7 1.0
CG A:LEU308 4.8 54.5 1.0
C A:MET304 4.8 54.5 1.0
CB A:MET304 4.8 54.6 1.0
CD2 A:LEU308 4.9 53.8 1.0
CE1 A:PHE139 4.9 54.7 1.0
C1 A:ECN602 4.9 58.9 0.5

Chlorine binding site 5 out of 12 in 3jus

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Chlorine binding site 5 out of 12 in the Crystal Structure of Human Lanosterol 14ALPHA-Demethylase (CYP51) in Complex with Econazole


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 Human Lanosterol 14ALPHA-Demethylase (CYP51) in Complex with Econazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl600

b:72.9
occ:0.50
 CL4 A:ECL600 0.0 72.9 0.5
CL8 A:ECN602 0.7 65.6 0.5
C16 A:ECN602 1.5 63.0 0.5
C14 A:ECL600 1.8 70.1 0.5
C17 A:ECN602 2.4 62.5 0.5
C15 A:ECN602 2.5 62.0 0.5
C15 A:ECL600 2.7 69.4 0.5
C5 A:ECL600 2.8 69.4 0.5
O A:TYR131 3.5 56.1 1.0
CD2 A:TYR131 3.5 55.8 1.0
CB A:TYR131 3.7 55.8 1.0
CD1 A:LEU134 3.7 57.9 1.0
CA A:TYR131 3.7 56.0 1.0
C21 A:ECN602 3.7 61.2 0.5
CG A:TYR131 3.7 56.3 1.0
C14 A:ECN602 3.8 60.9 0.5
CB A:LEU134 3.8 56.4 1.0
C16 A:ECL600 4.0 68.2 0.5
C A:TYR131 4.0 56.1 1.0
C21 A:ECL600 4.1 68.3 0.5
C5 A:ECN602 4.2 60.4 0.5
OG1 A:THR135 4.2 55.9 1.0
CE2 A:TYR131 4.4 54.8 1.0
CG A:LEU134 4.4 57.0 1.0
C17 A:ECL600 4.6 67.1 0.5
CE2 A:PHE234 4.6 70.8 1.0
CD1 A:TYR131 4.7 55.5 1.0
CD2 A:PHE234 4.7 70.8 1.0
CB A:THR135 4.9 54.9 1.0
N A:TYR131 5.0 55.7 1.0
N A:THR135 5.0 55.8 1.0

Chlorine binding site 6 out of 12 in 3jus

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Chlorine binding site 6 out of 12 in the Crystal Structure of Human Lanosterol 14ALPHA-Demethylase (CYP51) in Complex with Econazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Human Lanosterol 14ALPHA-Demethylase (CYP51) in Complex with Econazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl600

b:68.9
occ:0.50
 CL8 A:ECL600 0.0 68.9 0.5
CL4 A:ECN602 1.6 61.4 0.5
C16 A:ECL600 1.8 68.2 0.5
C14 A:ECN602 2.4 60.9 0.5
C15 A:ECL600 2.7 69.4 0.5
C17 A:ECL600 2.8 67.1 0.5
C15 A:ECN602 3.0 62.0 0.5
C20 A:ECL600 3.2 64.9 0.5
C5 A:ECN602 3.4 60.4 0.5
C19 A:ECN602 3.4 57.0 0.5
OH A:TYR131 3.6 54.3 1.0
C19 A:ECL600 3.7 63.4 0.5
CZ A:TYR131 3.7 54.6 1.0
C20 A:ECN602 3.8 58.7 0.5
CE1 A:TYR131 3.9 54.6 1.0
O20 A:ECN602 4.0 58.0 0.5
CG2 A:ILE377 4.0 51.1 1.0
C14 A:ECL600 4.0 70.1 0.5
C21 A:ECL600 4.1 68.3 0.5
CD1 A:ILE377 4.1 52.7 1.0
CBA A:HEM601 4.1 52.5 1.0
C16 A:ECN602 4.2 63.0 0.5
O1A A:HEM601 4.3 54.1 1.0
CE2 A:TYR131 4.3 54.8 1.0
C21 A:ECN602 4.5 61.2 0.5
O20 A:ECL600 4.5 63.4 0.5
C5 A:ECL600 4.6 69.4 0.5
N1 A:ECN602 4.6 56.1 0.5
O A:ILE379 4.6 54.9 1.0
CD1 A:TYR131 4.7 55.5 1.0
C8 A:ECN602 4.7 58.3 0.5
CGA A:HEM601 4.7 53.6 1.0
N1 A:ECL600 4.8 62.7 0.5
C17 A:ECN602 4.8 62.5 0.5
C3 A:ECN602 4.9 55.2 0.5
CD2 A:TYR131 5.0 55.8 1.0

Chlorine binding site 7 out of 12 in 3jus

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Chlorine binding site 7 out of 12 in the Crystal Structure of Human Lanosterol 14ALPHA-Demethylase (CYP51) in Complex with Econazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Human Lanosterol 14ALPHA-Demethylase (CYP51) in Complex with Econazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:81.0
occ:0.50
 CL4 B:ECN602 0.0 81.0 0.5
CL8 B:ECL600 0.9 73.0 0.5
C16 B:ECL600 1.4 72.1 0.5
C14 B:ECN602 1.8 80.2 0.5
C17 B:ECL600 2.1 71.5 0.5
C20 B:ECL600 2.3 70.4 0.5
O20 B:ECN602 2.6 78.0 0.5
C15 B:ECL600 2.7 72.5 0.5
C15 B:ECN602 2.7 80.7 0.5
C5 B:ECN602 2.8 79.5 0.5
C20 B:ECN602 3.0 78.4 0.5
C19 B:ECN602 3.0 77.0 0.5
C19 B:ECL600 3.3 68.9 0.5
C21 B:ECL600 3.4 71.8 0.5
O20 B:ECL600 3.4 70.1 0.5
C8 B:ECN602 3.6 78.1 0.5
C8 B:ECL600 3.7 69.6 0.5
C14 B:ECL600 3.8 72.8 0.5
CBA B:HEM601 3.9 52.6 1.0
C16 B:ECN602 4.0 81.1 0.5
N1 B:ECN602 4.1 75.5 0.5
C21 B:ECN602 4.1 79.9 0.5
C5 B:ECL600 4.1 72.6 0.5
OH B:TYR145 4.1 56.0 1.0
CE1 B:TYR131 4.1 60.5 1.0
O1A B:HEM601 4.2 54.2 1.0
N1 B:ECL600 4.2 67.4 0.5
CZ B:TYR131 4.3 60.6 1.0
C3 B:ECL600 4.3 66.8 0.5
C3 B:ECN602 4.3 75.0 0.5
OH B:TYR131 4.5 60.3 1.0
C17 B:ECN602 4.6 81.0 0.5
CD1 B:TYR131 4.6 60.5 1.0
CGA B:HEM601 4.6 54.0 1.0
CD1 B:ILE377 4.7 57.9 1.0
CE2 B:TYR131 4.9 59.8 1.0
C1 B:ECN602 4.9 78.2 0.5
CG2 B:ILE377 5.0 55.1 1.0

Chlorine binding site 8 out of 12 in 3jus

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Chlorine binding site 8 out of 12 in the Crystal Structure of Human Lanosterol 14ALPHA-Demethylase (CYP51) in Complex with Econazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Human Lanosterol 14ALPHA-Demethylase (CYP51) in Complex with Econazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:78.9
occ:0.50
 CL2 B:ECN602 0.0 78.9 0.5
CL2 B:ECL600 1.5 69.7 0.5
C11 B:ECL600 1.7 69.3 0.5
C11 B:ECN602 1.8 78.2 0.5
C13 B:ECL600 1.8 69.2 0.5
C9 B:ECN602 2.7 78.0 0.5
C13 B:ECN602 2.8 77.9 0.5
C9 B:ECL600 3.0 69.4 0.5
C2 B:ECL600 3.2 69.2 0.5
CA B:GLY307 3.9 68.8 1.0
C10 B:ECL600 4.0 69.5 0.5
C10 B:ECN602 4.0 78.1 0.5
C2 B:ECN602 4.1 78.0 0.5
C1 B:ECL600 4.1 69.5 0.5
C B:GLY307 4.4 68.7 1.0
CMD B:HEM601 4.5 50.7 1.0
CD1 B:LEU159 4.5 72.0 1.0
CB B:ALA144 4.6 62.8 1.0
C1 B:ECN602 4.6 78.2 0.5
CE1 B:PHE139 4.7 64.1 1.0
N B:LEU308 4.8 68.5 1.0
CE2 B:PHE152 4.8 64.4 1.0
CD1 B:PHE139 4.8 64.3 1.0
CB B:MET304 4.9 72.2 1.0
N B:GLY307 4.9 68.9 1.0
O B:GLY307 5.0 68.8 1.0
CA B:MET304 5.0 71.9 1.0

Chlorine binding site 9 out of 12 in 3jus

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Chlorine binding site 9 out of 12 in the Crystal Structure of Human Lanosterol 14ALPHA-Demethylase (CYP51) in Complex with Econazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Human Lanosterol 14ALPHA-Demethylase (CYP51) in Complex with Econazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:82.6
occ:0.50
 CL8 B:ECN602 0.0 82.6 0.5
CL4 B:ECL600 0.7 73.8 0.5
C16 B:ECN602 1.8 81.1 0.5
C14 B:ECL600 2.0 72.8 0.5
C15 B:ECN602 2.7 80.7 0.5
C17 B:ECN602 2.8 81.0 0.5
C15 B:ECL600 2.8 72.5 0.5
C5 B:ECL600 3.0 72.6 0.5
CD1 B:LEU134 3.4 64.7 1.0
CD2 B:TYR131 3.6 59.6 1.0
C14 B:ECN602 4.0 80.2 0.5
C21 B:ECN602 4.1 79.9 0.5
CG B:TYR131 4.1 60.5 1.0
C16 B:ECL600 4.1 72.1 0.5
CB B:TYR131 4.2 60.3 1.0
CE2 B:TYR131 4.3 59.8 1.0
C21 B:ECL600 4.3 71.8 0.5
CA B:TYR131 4.3 60.6 1.0
CB B:LEU134 4.3 64.9 1.0
O B:TYR131 4.3 60.7 1.0
CG B:LEU134 4.4 65.2 1.0
C5 B:ECN602 4.5 79.5 0.5
CD2 B:PHE234 4.7 89.1 1.0
OG1 B:THR135 4.7 64.6 1.0
C17 B:ECL600 4.7 71.5 0.5
C B:TYR131 4.8 60.9 1.0
CE2 B:PHE234 5.0 88.2 1.0

Chlorine binding site 10 out of 12 in 3jus

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Chlorine binding site 10 out of 12 in the Crystal Structure of Human Lanosterol 14ALPHA-Demethylase (CYP51) in Complex with Econazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of Human Lanosterol 14ALPHA-Demethylase (CYP51) in Complex with Econazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl600

b:69.7
occ:0.50
 CL2 B:ECL600 0.0 69.7 0.5
CL2 B:ECN602 1.5 78.9 0.5
C11 B:ECL600 1.8 69.3 0.5
C11 B:ECN602 2.4 78.2 0.5
C9 B:ECN602 2.6 78.0 0.5
C9 B:ECL600 2.7 69.4 0.5
C13 B:ECL600 2.8 69.2 0.5
C B:GLY307 3.4 68.7 1.0
CA B:GLY307 3.4 68.8 1.0
N B:LEU308 3.5 68.5 1.0
C13 B:ECN602 3.7 77.9 0.5
O B:GLY307 3.9 68.8 1.0
C10 B:ECN602 3.9 78.1 0.5
C10 B:ECL600 4.0 69.5 0.5
C2 B:ECL600 4.1 69.2 0.5
CD1 B:LEU159 4.3 72.0 1.0
O B:MET304 4.3 71.2 1.0
CA B:LEU308 4.3 68.5 1.0
CMD B:HEM601 4.4 50.7 1.0
N B:GLY307 4.5 68.9 1.0
C1 B:ECL600 4.6 69.5 0.5
C2 B:ECN602 4.8 78.0 0.5
CD2 B:LEU308 4.8 67.5 1.0
C1 B:ECN602 4.8 78.2 0.5
CG B:LEU308 4.8 68.5 1.0
CB B:MET304 4.9 72.2 1.0
CA B:MET304 4.9 71.9 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: ESSN 1089-8638
PubMed: 20149798
DOI: 10.1016/J.JMB.2010.01.075
Page generated: Sat Jul 20 22:13:21 2024

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