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Chlorine in PDB 3gw9: Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei Bound to An Inhibitor N-(1-(2,4- Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3, 4-Oxaziazol-2-Yl)Benzamide

Enzymatic activity of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei Bound to An Inhibitor N-(1-(2,4- Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3, 4-Oxaziazol-2-Yl)Benzamide

All present enzymatic activity of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei Bound to An Inhibitor N-(1-(2,4- Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3, 4-Oxaziazol-2-Yl)Benzamide:
1.14.13.70;

Protein crystallography data

The structure of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei Bound to An Inhibitor N-(1-(2,4- Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3, 4-Oxaziazol-2-Yl)Benzamide, PDB code: 3gw9 was solved by G.I.Lepesheva, T.Y.Hargrove, J.Harp, Z.Wawrzak, M.R.Waterman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.48 / 1.87
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 60.078, 79.113, 115.998, 74.74, 79.13, 68.57
R / Rfree (%) 18.9 / 23.8

Other elements in 3gw9:

The structure of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei Bound to An Inhibitor N-(1-(2,4- Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3, 4-Oxaziazol-2-Yl)Benzamide also contains other interesting chemical elements:

Iron (Fe) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei Bound to An Inhibitor N-(1-(2,4- Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3, 4-Oxaziazol-2-Yl)Benzamide (pdb code 3gw9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei Bound to An Inhibitor N-(1-(2,4- Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3, 4-Oxaziazol-2-Yl)Benzamide, PDB code: 3gw9:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 3gw9

Go back to Chlorine Binding Sites List in 3gw9
Chlorine binding site 1 out of 8 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei Bound to An Inhibitor N-(1-(2,4- Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3, 4-Oxaziazol-2-Yl)Benzamide


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 Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei Bound to An Inhibitor N-(1-(2,4- Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3, 4-Oxaziazol-2-Yl)Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl490

b:31.7
occ:1.00
 CL1 A:VNI490 0.0 31.7 1.0
C10 A:VNI490 1.8 27.2 1.0
C11 A:VNI490 2.7 26.1 1.0
C9 A:VNI490 2.8 27.8 1.0
CE1 A:TYR116 3.7 36.8 1.0
CMD A:HEM480 3.7 24.1 1.0
C12 A:VNI490 4.0 27.1 1.0
CB A:ALA287 4.0 26.4 1.0
OH A:TYR116 4.0 36.2 1.0
C8 A:VNI490 4.0 26.2 1.0
CZ A:TYR116 4.1 35.9 1.0
CD2 A:LEU127 4.2 29.9 1.0
CE1 A:PHE110 4.3 32.8 1.0
CZ A:PHE110 4.4 32.5 1.0
CAD A:HEM480 4.4 24.2 1.0
CD1 A:TYR116 4.5 35.4 1.0
C7 A:VNI490 4.5 24.3 1.0
CB A:ALA115 4.6 27.7 1.0
C2D A:HEM480 4.6 23.5 1.0
C3D A:HEM480 4.9 23.4 1.0

Chlorine binding site 2 out of 8 in 3gw9

Go back to Chlorine Binding Sites List in 3gw9
Chlorine binding site 2 out of 8 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei Bound to An Inhibitor N-(1-(2,4- Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3, 4-Oxaziazol-2-Yl)Benzamide


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 Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei Bound to An Inhibitor N-(1-(2,4- Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3, 4-Oxaziazol-2-Yl)Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl490

b:33.5
occ:1.00
 CL2 A:VNI490 0.0 33.5 1.0
C12 A:VNI490 1.8 27.1 1.0
C11 A:VNI490 2.7 26.1 1.0
C7 A:VNI490 2.8 24.3 1.0
C2 A:VNI490 3.0 25.2 1.0
CB A:PHE290 3.5 34.2 1.0
N A:ALA291 3.6 29.5 1.0
CA A:ALA291 3.7 28.3 1.0
O A:HOH566 3.8 37.0 1.0
N1 A:VNI490 3.8 25.6 1.0
CB A:ALA291 3.9 27.4 1.0
C10 A:VNI490 4.0 27.2 1.0
C A:PHE290 4.0 31.3 1.0
CZ A:PHE110 4.0 32.5 1.0
C8 A:VNI490 4.1 26.2 1.0
CE A:MET106 4.1 36.2 1.0
O A:ALA287 4.1 27.2 1.0
O1 A:VNI490 4.3 31.4 1.0
CD2 A:PHE290 4.3 44.0 1.0
C1 A:VNI490 4.3 31.1 1.0
CG A:PHE290 4.3 38.9 1.0
C3 A:VNI490 4.4 24.5 1.0
CA A:PHE290 4.4 33.0 1.0
CE2 A:PHE110 4.5 33.0 1.0
C9 A:VNI490 4.5 27.8 1.0
O A:PHE290 4.6 32.2 1.0
SD A:MET106 4.7 36.1 1.0
N2 A:VNI490 4.7 25.1 1.0
C4 A:VNI490 4.9 24.5 1.0
C A:ALA287 5.0 27.4 1.0

Chlorine binding site 3 out of 8 in 3gw9

Go back to Chlorine Binding Sites List in 3gw9
Chlorine binding site 3 out of 8 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei Bound to An Inhibitor N-(1-(2,4- Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3, 4-Oxaziazol-2-Yl)Benzamide


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 Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei Bound to An Inhibitor N-(1-(2,4- Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3, 4-Oxaziazol-2-Yl)Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl490

b:29.9
occ:1.00
 CL1 B:VNI490 0.0 29.9 1.0
C10 B:VNI490 1.8 28.8 1.0
C11 B:VNI490 2.7 27.8 1.0
C9 B:VNI490 2.8 28.8 1.0
CMD B:HEM480 3.7 23.0 1.0
CE1 B:TYR116 3.9 33.9 1.0
C12 B:VNI490 4.0 29.1 1.0
C8 B:VNI490 4.1 28.5 1.0
OH B:TYR116 4.1 31.4 1.0
CZ B:TYR116 4.2 32.3 1.0
CB B:ALA287 4.2 22.7 1.0
CD2 B:LEU127 4.3 37.1 1.0
CE1 B:PHE110 4.3 31.8 1.0
CZ B:PHE110 4.3 32.2 1.0
CB B:ALA115 4.4 27.8 1.0
C2D B:HEM480 4.4 23.0 1.0
CAD B:HEM480 4.5 23.9 1.0
C7 B:VNI490 4.6 27.0 1.0
CD1 B:TYR116 4.7 33.8 1.0
C3D B:HEM480 4.8 22.9 1.0

Chlorine binding site 4 out of 8 in 3gw9

Go back to Chlorine Binding Sites List in 3gw9
Chlorine binding site 4 out of 8 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei Bound to An Inhibitor N-(1-(2,4- Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3, 4-Oxaziazol-2-Yl)Benzamide


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 Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei Bound to An Inhibitor N-(1-(2,4- Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3, 4-Oxaziazol-2-Yl)Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl490

b:31.9
occ:1.00
 CL2 B:VNI490 0.0 31.9 1.0
C12 B:VNI490 1.8 29.1 1.0
C11 B:VNI490 2.7 27.8 1.0
C7 B:VNI490 2.8 27.0 1.0
C2 B:VNI490 3.0 26.4 1.0
N B:ALA291 3.4 26.4 1.0
CB B:PHE290 3.6 33.0 1.0
CA B:ALA291 3.6 25.2 1.0
CD2 B:PHE290 3.8 43.5 1.0
CB B:ALA291 3.8 23.8 1.0
C B:PHE290 3.8 29.5 1.0
N1 B:VNI490 3.9 26.0 1.0
O B:HOH582 3.9 41.2 1.0
C10 B:VNI490 4.0 28.8 1.0
CZ B:PHE110 4.0 32.2 1.0
C8 B:VNI490 4.0 28.5 1.0
O B:ALA287 4.0 22.6 1.0
CG B:PHE290 4.1 37.3 1.0
O1 B:VNI490 4.2 33.1 1.0
CE2 B:PHE110 4.3 32.7 1.0
C1 B:VNI490 4.3 32.1 1.0
O B:PHE290 4.3 30.3 1.0
CE B:MET106 4.4 31.5 1.0
C3 B:VNI490 4.4 24.8 1.0
CA B:PHE290 4.4 30.7 1.0
C9 B:VNI490 4.5 28.8 1.0
N2 B:VNI490 4.7 25.7 1.0
C4 B:VNI490 4.8 26.2 1.0
CE2 B:PHE290 4.8 45.3 1.0
SD B:MET106 4.9 35.2 1.0
C B:ALA287 4.9 23.6 1.0
CA B:ALA287 4.9 22.6 1.0

Chlorine binding site 5 out of 8 in 3gw9

Go back to Chlorine Binding Sites List in 3gw9
Chlorine binding site 5 out of 8 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei Bound to An Inhibitor N-(1-(2,4- Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3, 4-Oxaziazol-2-Yl)Benzamide


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 Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei Bound to An Inhibitor N-(1-(2,4- Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3, 4-Oxaziazol-2-Yl)Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl490

b:26.2
occ:1.00
 CL1 C:VNI490 0.0 26.2 1.0
C10 C:VNI490 1.8 27.4 1.0
C11 C:VNI490 2.7 25.8 1.0
C9 C:VNI490 2.8 24.0 1.0
CE1 C:TYR116 3.7 30.1 1.0
OH C:TYR116 3.7 26.9 1.0
CMD C:HEM480 3.7 20.8 1.0
C12 C:VNI490 4.0 24.5 1.0
CZ C:TYR116 4.0 29.3 1.0
CAD C:HEM480 4.1 21.9 1.0
C8 C:VNI490 4.1 23.1 1.0
CB C:ALA287 4.1 23.6 1.0
C2D C:HEM480 4.3 19.7 1.0
CD2 C:LEU127 4.3 31.2 1.0
CZ C:PHE110 4.3 27.3 1.0
C3D C:HEM480 4.4 19.3 1.0
CE1 C:PHE110 4.4 27.0 1.0
C7 C:VNI490 4.5 21.8 1.0
CB C:ALA115 4.6 25.1 1.0
CD1 C:TYR116 4.6 27.3 1.0
CE2 C:PHE110 4.9 24.5 1.0

Chlorine binding site 6 out of 8 in 3gw9

Go back to Chlorine Binding Sites List in 3gw9
Chlorine binding site 6 out of 8 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei Bound to An Inhibitor N-(1-(2,4- Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3, 4-Oxaziazol-2-Yl)Benzamide


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 Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei Bound to An Inhibitor N-(1-(2,4- Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3, 4-Oxaziazol-2-Yl)Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl490

b:25.2
occ:1.00
 CL2 C:VNI490 0.0 25.2 1.0
C12 C:VNI490 1.8 24.5 1.0
C11 C:VNI490 2.7 25.8 1.0
C7 C:VNI490 2.8 21.8 1.0
C2 C:VNI490 3.1 21.6 1.0
CD2 C:PHE290 3.4 25.5 1.0
N C:ALA291 3.5 23.6 1.0
CA C:ALA291 3.6 23.2 1.0
CB C:ALA291 3.7 22.9 1.0
O C:ALA287 3.9 21.8 1.0
O C:HOH638 3.9 44.7 1.0
CE C:MET106 3.9 28.0 1.0
CB C:PHE290 4.0 24.7 1.0
C10 C:VNI490 4.0 27.4 1.0
CZ C:PHE110 4.0 27.3 1.0
CG C:PHE290 4.0 23.6 1.0
N1 C:VNI490 4.0 21.6 1.0
C8 C:VNI490 4.1 23.1 1.0
CE2 C:PHE110 4.1 24.5 1.0
C C:PHE290 4.1 24.2 1.0
CE2 C:PHE290 4.2 27.4 1.0
C3 C:VNI490 4.3 21.0 1.0
O1 C:VNI490 4.4 24.1 1.0
N2 C:VNI490 4.5 22.7 1.0
C1 C:VNI490 4.5 22.2 1.0
C9 C:VNI490 4.6 24.0 1.0
C4 C:VNI490 4.7 22.3 1.0
CA C:PHE290 4.7 24.3 1.0
C C:ALA287 4.7 22.8 1.0
O C:PHE290 4.7 24.8 1.0
CA C:ALA287 4.7 23.4 1.0

Chlorine binding site 7 out of 8 in 3gw9

Go back to Chlorine Binding Sites List in 3gw9
Chlorine binding site 7 out of 8 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei Bound to An Inhibitor N-(1-(2,4- Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3, 4-Oxaziazol-2-Yl)Benzamide


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 Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei Bound to An Inhibitor N-(1-(2,4- Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3, 4-Oxaziazol-2-Yl)Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl490

b:38.0
occ:1.00
 CL1 D:VNI490 0.0 38.0 1.0
C10 D:VNI490 1.8 33.1 1.0
C11 D:VNI490 2.7 29.6 1.0
C9 D:VNI490 2.7 31.7 1.0
CMD D:HEM480 3.7 32.5 1.0
CE1 D:TYR116 3.7 44.9 1.0
C12 D:VNI490 4.0 29.1 1.0
C8 D:VNI490 4.0 29.8 1.0
CB D:ALA287 4.0 27.5 1.0
OH D:TYR116 4.1 44.3 1.0
CD2 D:LEU127 4.2 43.1 1.0
CZ D:TYR116 4.3 45.4 1.0
CZ D:PHE110 4.4 35.5 1.0
C7 D:VNI490 4.5 28.8 1.0
C2D D:HEM480 4.5 34.3 1.0
CE1 D:PHE110 4.5 35.8 1.0
CD1 D:TYR116 4.5 45.2 1.0
CB D:ALA115 4.6 42.4 1.0
CAD D:HEM480 4.9 36.0 1.0

Chlorine binding site 8 out of 8 in 3gw9

Go back to Chlorine Binding Sites List in 3gw9
Chlorine binding site 8 out of 8 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei Bound to An Inhibitor N-(1-(2,4- Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3, 4-Oxaziazol-2-Yl)Benzamide


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 Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei Bound to An Inhibitor N-(1-(2,4- Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3, 4-Oxaziazol-2-Yl)Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl490

b:32.0
occ:1.00
 CL2 D:VNI490 0.0 32.0 1.0
C12 D:VNI490 1.8 29.1 1.0
C7 D:VNI490 2.7 28.8 1.0
C11 D:VNI490 2.7 29.6 1.0
C2 D:VNI490 2.9 29.3 1.0
CB D:PHE290 3.5 31.2 1.0
N D:ALA291 3.6 29.5 1.0
N1 D:VNI490 3.6 28.8 1.0
C D:PHE290 3.7 30.6 1.0
CA D:ALA291 3.8 28.8 1.0
O1 D:VNI490 3.9 30.9 1.0
CE D:MET106 3.9 34.7 1.0
C10 D:VNI490 4.0 33.1 1.0
C8 D:VNI490 4.0 29.8 1.0
C1 D:VNI490 4.1 30.3 1.0
O D:PHE290 4.1 30.6 1.0
CZ D:PHE110 4.1 35.5 1.0
CB D:ALA291 4.2 28.8 1.0
CA D:PHE290 4.3 31.1 1.0
C3 D:VNI490 4.3 27.0 1.0
O D:ALA287 4.4 26.6 1.0
CE2 D:PHE110 4.4 37.0 1.0
SD D:MET106 4.4 32.8 1.0
C9 D:VNI490 4.5 31.7 1.0
CG D:PHE290 4.5 33.3 1.0
CD2 D:PHE290 4.7 35.0 1.0
N2 D:VNI490 4.7 27.1 1.0
C4 D:VNI490 4.8 24.2 1.0

Reference:

G.I.Lepesheva, H.W.Park, T.Y.Hargrove, B.Vanhollebeke, Z.Wawrzak, J.M.Harp, M.Sundaramoorthy, W.D.Nes, E.Pays, M.Chaudhuri, F.Villalta, M.R.Waterman. Crystal Structures of Trypanosoma Brucei Sterol 14ALPHA-Demethylase and Implications For Selective Treatment of Human Infections. J.Biol.Chem. V. 285 1773 2010.
ISSN: ISSN 0021-9258
PubMed: 19923211
DOI: 10.1074/JBC.M109.067470
Page generated: Sat Jul 20 20:32:44 2024

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