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Chlorine in PDB 4ck8: Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd)

Enzymatic activity of Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd)

All present enzymatic activity of Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd):
1.14.13.70;

Protein crystallography data

The structure of Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd), PDB code: 4ck8 was solved by L.Friggeri, Z.Wawrzak, S.Tortorella, G.I.Lepesheva, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.62
Space group P 2 21 21
Cell size a, b, c (Å), α, β, γ (°) 59.900, 137.180, 152.430, 90.00, 90.00, 90.00
R / Rfree (%) 23.541 / 28.619

Other elements in 4ck8:

The structure of Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd) also contains other interesting chemical elements:

Iron (Fe) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd) (pdb code 4ck8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd), PDB code: 4ck8:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 4ck8

Go back to Chlorine Binding Sites List in 4ck8
Chlorine binding site 1 out of 8 in the Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1490

b:61.9
occ:1.00
 CLB A:LFD1490 0.0 61.9 1.0
CBB A:LFD1490 1.5 73.5 1.0
CAG A:LFD1490 2.5 70.6 1.0
CAQ A:LFD1490 2.6 68.8 1.0
CMD A:HEM1480 3.5 29.5 1.0
CAN A:LFD1490 3.8 75.4 1.0
CBF A:LFD1490 3.8 75.0 1.0
OH A:TYR116 4.2 68.6 1.0
CB A:ALA287 4.2 65.9 1.0
CD2 A:LEU127 4.2 52.3 1.0
CZ A:PHE110 4.3 52.8 1.0
CBI A:LFD1490 4.3 83.3 1.0
C2D A:HEM1480 4.3 33.2 1.0
CE2 A:PHE110 4.4 49.0 1.0
CAD A:HEM1480 4.4 27.6 1.0
CZ A:TYR116 4.6 75.5 1.0
C3D A:HEM1480 4.7 32.5 1.0
CE2 A:TYR116 4.7 66.3 1.0
CB A:ALA115 4.9 79.5 1.0
CE1 A:PHE110 5.0 63.7 1.0

Chlorine binding site 2 out of 8 in 4ck8

Go back to Chlorine Binding Sites List in 4ck8
Chlorine binding site 2 out of 8 in the Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1490

b:71.4
occ:1.00
 CLC A:LFD1490 0.0 71.4 1.0
CBD A:LFD1490 1.7 89.6 1.0
CAJ A:LFD1490 2.7 87.9 1.0
CBE A:LFD1490 2.7 74.5 1.0
CLD A:LFD1490 2.9 88.1 1.0
CD1 A:ILE45 3.2 67.1 1.0
O A:ILE45 3.4 70.2 1.0
CD2 A:PHE48 3.6 72.6 1.0
CA A:GLY49 3.7 64.7 1.0
N A:GLY49 3.7 71.8 1.0
CG1 A:ILE45 3.9 44.8 1.0
CAM A:LFD1490 3.9 80.0 1.0
CAR A:LFD1490 4.0 63.1 1.0
C A:PHE48 4.3 73.2 1.0
CE2 A:PHE48 4.3 65.0 1.0
C A:ILE45 4.4 49.1 1.0
CA A:ILE45 4.5 58.5 1.0
CG A:PHE48 4.5 89.3 1.0
CB A:PHE48 4.5 84.3 1.0
CBH A:LFD1490 4.5 75.1 1.0
O A:PHE48 4.6 69.7 1.0
CB A:ILE45 4.8 51.0 1.0

Chlorine binding site 3 out of 8 in 4ck8

Go back to Chlorine Binding Sites List in 4ck8
Chlorine binding site 3 out of 8 in the Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1490

b:88.1
occ:1.00
 CLD A:LFD1490 0.0 88.1 1.0
CBE A:LFD1490 1.5 74.5 1.0
CBD A:LFD1490 2.5 89.6 1.0
CAR A:LFD1490 2.5 63.1 1.0
CD1 A:ILE45 2.9 67.1 1.0
CLC A:LFD1490 2.9 71.4 1.0
CAJ A:LFD1490 3.7 87.9 1.0
CA A:ALA211 3.8 72.6 1.0
CBH A:LFD1490 3.8 75.1 1.0
CB A:ALA211 4.0 66.8 1.0
CG1 A:ILE45 4.2 44.8 1.0
CE2 A:PHE214 4.2 46.7 1.0
N A:ALA211 4.2 74.8 1.0
CD2 A:PHE214 4.2 46.1 1.0
CAM A:LFD1490 4.2 80.0 1.0
C A:PRO210 4.8 79.5 1.0
CG2 A:ILE72 4.8 47.7 1.0
NBL A:LFD1490 4.9 85.6 1.0

Chlorine binding site 4 out of 8 in 4ck8

Go back to Chlorine Binding Sites List in 4ck8
Chlorine binding site 4 out of 8 in the Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1490

b:74.2
occ:1.00
 CLE A:LFD1490 0.0 74.2 1.0
CBF A:LFD1490 1.6 75.0 1.0
CBI A:LFD1490 2.6 83.3 1.0
CAQ A:LFD1490 2.6 68.8 1.0
CBJ A:LFD1490 2.9 82.8 1.0
CD2 A:PHE290 3.1 0.3 1.0
CA A:ALA291 3.5 50.6 1.0
OAZ A:LFD1490 3.5 73.4 1.0
N A:ALA291 3.5 44.3 1.0
CE2 A:PHE290 3.7 0.2 1.0
CB A:ALA291 3.8 54.4 1.0
CAN A:LFD1490 3.8 75.4 1.0
O A:ALA287 3.8 47.0 1.0
CBB A:LFD1490 3.8 73.5 1.0
CZ A:PHE110 4.1 52.8 1.0
CAW A:LFD1490 4.1 63.7 1.0
CG A:PHE290 4.1 0.7 1.0
C A:PHE290 4.1 55.6 1.0
NBM A:LFD1490 4.3 60.7 1.0
CAO A:LFD1490 4.3 63.4 1.0
CAG A:LFD1490 4.3 70.6 1.0
CE1 A:PHE110 4.4 63.7 1.0
CB A:PHE290 4.4 79.9 1.0
O A:PHE290 4.6 54.6 1.0
C A:ALA287 4.7 51.3 1.0
CBA A:LFD1490 4.7 96.7 1.0
CE A:MET106 4.8 50.3 1.0
CA A:ALA287 4.8 54.1 1.0
C A:ALA291 4.9 38.2 1.0
CA A:PHE290 4.9 56.9 1.0
CZ A:PHE290 5.0 1.0 1.0

Chlorine binding site 5 out of 8 in 4ck8

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Chlorine binding site 5 out of 8 in the Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1490

b:70.5
occ:1.00
 CLB B:LFD1490 0.0 70.5 1.0
CBB B:LFD1490 1.5 68.2 1.0
CAG B:LFD1490 2.4 73.3 1.0
CAQ B:LFD1490 2.4 60.9 1.0
CMD B:HEM1480 3.7 29.7 1.0
CAN B:LFD1490 3.7 63.8 1.0
CBF B:LFD1490 3.7 79.6 1.0
C2D B:HEM1480 4.1 31.8 1.0
CBI B:LFD1490 4.2 71.3 1.0
OH B:TYR116 4.3 53.6 1.0
CB B:ALA287 4.4 67.2 1.0
CE2 B:PHE110 4.4 48.2 1.0
CD2 B:LEU127 4.5 44.4 1.0
CZ B:PHE110 4.5 39.2 1.0
C3D B:HEM1480 4.5 32.9 1.0
CAD B:HEM1480 4.6 28.1 1.0
CZ B:TYR116 4.8 72.7 1.0
CLE B:LFD1490 4.9 87.5 1.0
C1D B:HEM1480 5.0 27.1 1.0
CE2 B:TYR116 5.0 85.6 1.0

Chlorine binding site 6 out of 8 in 4ck8

Go back to Chlorine Binding Sites List in 4ck8
Chlorine binding site 6 out of 8 in the Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1490

b:82.5
occ:1.00
 CLC B:LFD1490 0.0 82.5 1.0
CBD B:LFD1490 1.7 0.2 1.0
CBE B:LFD1490 2.6 93.7 1.0
CAJ B:LFD1490 2.6 95.1 1.0
CLD B:LFD1490 2.9 90.4 1.0
CA B:GLY49 3.1 45.2 1.0
O B:ILE45 3.3 40.2 1.0
N B:GLY49 3.5 50.8 1.0
CG1 B:ILE45 3.8 49.3 1.0
CD2 B:PHE48 3.8 67.2 1.0
CAM B:LFD1490 3.9 74.2 1.0
CAR B:LFD1490 3.9 64.4 1.0
CD1 B:ILE45 4.2 68.9 1.0
C B:ILE45 4.3 41.4 1.0
C B:PHE48 4.4 57.5 1.0
CBH B:LFD1490 4.4 65.7 1.0
CE2 B:PHE48 4.5 62.1 1.0
CA B:ILE45 4.6 45.8 1.0
C B:GLY49 4.6 58.9 1.0
CG B:PHE48 4.7 64.9 1.0
CB B:PHE48 4.8 67.6 1.0
CB B:ILE45 4.9 52.8 1.0
O B:PHE48 4.9 60.4 1.0

Chlorine binding site 7 out of 8 in 4ck8

Go back to Chlorine Binding Sites List in 4ck8
Chlorine binding site 7 out of 8 in the Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1490

b:90.4
occ:1.00
 CLD B:LFD1490 0.0 90.4 1.0
CBE B:LFD1490 1.5 93.7 1.0
CBD B:LFD1490 2.5 0.2 1.0
CAR B:LFD1490 2.5 64.4 1.0
CLC B:LFD1490 2.9 82.5 1.0
CD1 B:ILE45 3.3 68.9 1.0
CAJ B:LFD1490 3.7 95.1 1.0
CBH B:LFD1490 3.8 65.7 1.0
CD2 B:PHE214 3.8 51.9 1.0
CA B:ALA211 3.8 86.3 1.0
CB B:ALA211 3.9 82.2 1.0
CG1 B:ILE45 4.0 49.3 1.0
CE2 B:PHE214 4.2 51.3 1.0
CG2 B:ILE72 4.2 61.0 1.0
CAM B:LFD1490 4.2 74.2 1.0
N B:ALA211 4.5 0.3 1.0
NBL B:LFD1490 4.9 74.5 1.0

Chlorine binding site 8 out of 8 in 4ck8

Go back to Chlorine Binding Sites List in 4ck8
Chlorine binding site 8 out of 8 in the Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1490

b:87.5
occ:1.00
 CLE B:LFD1490 0.0 87.5 1.0
CBF B:LFD1490 1.5 79.6 1.0
CAQ B:LFD1490 2.5 60.9 1.0
CD2 B:PHE290 2.5 75.7 1.0
CBI B:LFD1490 2.5 71.3 1.0
CE2 B:PHE290 2.8 0.3 1.0
CBJ B:LFD1490 2.9 79.9 1.0
OAZ B:LFD1490 3.5 83.7 1.0
CBB B:LFD1490 3.7 68.2 1.0
N B:ALA291 3.8 44.1 1.0
CG B:PHE290 3.8 56.3 1.0
CA B:ALA291 3.8 36.3 1.0
CAN B:LFD1490 3.8 63.8 1.0
CZ B:PHE110 3.9 39.2 1.0
CB B:ALA291 4.1 45.7 1.0
CZ B:PHE290 4.1 0.0 1.0
CAW B:LFD1490 4.2 73.7 1.0
CAG B:LFD1490 4.2 73.3 1.0
O B:ALA287 4.3 32.3 1.0
C B:PHE290 4.3 54.9 1.0
CE1 B:PHE110 4.4 46.6 1.0
NBM B:LFD1490 4.4 91.4 1.0
CB B:PHE290 4.4 50.4 1.0
CBA B:LFD1490 4.6 0.5 1.0
CAO B:LFD1490 4.6 93.5 1.0
O B:PHE290 4.7 51.1 1.0
CD1 B:PHE290 4.8 69.9 1.0
CLB B:LFD1490 4.9 70.5 1.0
CE1 B:PHE290 4.9 95.6 1.0
CAP B:LFD1490 5.0 75.1 1.0
CA B:PHE290 5.0 45.7 1.0

Reference:

L.Friggeri, T.Y.Hargrove, G.Rachakonda, A.D.Williams, Z.Wawrzak, R.Di Santo, D.De Vita, M.R.Waterman, S.Tortorella, F.Villalta, G.I.Lepesheva. Structural Basis For Rational Design of Inhibitors Targeting Trypanosoma Cruzi Sterol 14ALPHA-Demethylase: Two Regions of the Enzyme Molecule Potentiate Its Inhibition. J.Med.Chem. V. 57 6704 2014.
ISSN: ISSN 0022-2623
PubMed: 25033013
DOI: 10.1021/JM500739F
Page generated: Sun Jul 21 11:19:00 2024

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