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Chlorine in PDB 3tik: Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei in Complex with the Tipifarnib Derivative 6-((4-Chlorophenyl)(Methoxy)(1-Methyl- 1H-Imidazol-5-Yl)Methyl)-4-(2,6-Difluorophenyl)-1-Methylquinolin- 2(1H)-One

Enzymatic activity of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei in Complex with the Tipifarnib Derivative 6-((4-Chlorophenyl)(Methoxy)(1-Methyl- 1H-Imidazol-5-Yl)Methyl)-4-(2,6-Difluorophenyl)-1-Methylquinolin- 2(1H)-One

All present enzymatic activity of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei in Complex with the Tipifarnib Derivative 6-((4-Chlorophenyl)(Methoxy)(1-Methyl- 1H-Imidazol-5-Yl)Methyl)-4-(2,6-Difluorophenyl)-1-Methylquinolin- 2(1H)-One:
1.14.13.70;

Protein crystallography data

The structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei in Complex with the Tipifarnib Derivative 6-((4-Chlorophenyl)(Methoxy)(1-Methyl- 1H-Imidazol-5-Yl)Methyl)-4-(2,6-Difluorophenyl)-1-Methylquinolin- 2(1H)-One, PDB code: 3tik was solved by T.Y.Hargrove, Z.Wawrzak, J.M.Kraus, M.H.Gelb, F.S.Buckner, M.R.Waterman, G.I.Lepesheva, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.05
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 59.722, 79.715, 117.521, 74.47, 81.58, 68.05
R / Rfree (%) 18.6 / 24.3

Other elements in 3tik:

The structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei in Complex with the Tipifarnib Derivative 6-((4-Chlorophenyl)(Methoxy)(1-Methyl- 1H-Imidazol-5-Yl)Methyl)-4-(2,6-Difluorophenyl)-1-Methylquinolin- 2(1H)-One also contains other interesting chemical elements:

Fluorine (F) 8 atoms
Iron (Fe) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei in Complex with the Tipifarnib Derivative 6-((4-Chlorophenyl)(Methoxy)(1-Methyl- 1H-Imidazol-5-Yl)Methyl)-4-(2,6-Difluorophenyl)-1-Methylquinolin- 2(1H)-One (pdb code 3tik). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei in Complex with the Tipifarnib Derivative 6-((4-Chlorophenyl)(Methoxy)(1-Methyl- 1H-Imidazol-5-Yl)Methyl)-4-(2,6-Difluorophenyl)-1-Methylquinolin- 2(1H)-One, PDB code: 3tik:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3tik

Go back to Chlorine Binding Sites List in 3tik
Chlorine binding site 1 out of 4 in the Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei in Complex with the Tipifarnib Derivative 6-((4-Chlorophenyl)(Methoxy)(1-Methyl- 1H-Imidazol-5-Yl)Methyl)-4-(2,6-Difluorophenyl)-1-Methylquinolin- 2(1H)-One


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 Brucei in Complex with the Tipifarnib Derivative 6-((4-Chlorophenyl)(Methoxy)(1-Methyl- 1H-Imidazol-5-Yl)Methyl)-4-(2,6-Difluorophenyl)-1-Methylquinolin- 2(1H)-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl490

b:51.8
occ:1.00
 CLAG A:JKF490 0.0 51.8 1.0
CAW A:JKF490 1.7 40.4 1.0
CAK A:JKF490 2.7 34.9 1.0
CAL A:JKF490 2.7 39.8 1.0
CZ A:TYR116 3.9 51.4 1.0
CB A:ALA115 3.9 46.7 1.0
CAM A:JKF490 4.0 34.4 1.0
CAN A:JKF490 4.0 36.5 1.0
OH A:TYR116 4.1 45.3 1.0
CE1 A:PHE110 4.2 50.7 1.0
CMD A:HEM482 4.2 32.5 1.0
CD2 A:LEU127 4.2 50.5 1.0
CE2 A:TYR116 4.2 52.4 1.0
CE1 A:TYR116 4.2 48.2 1.0
CD1 A:LEU127 4.3 46.1 1.0
CAD A:HEM482 4.3 36.7 1.0
CZ A:PHE110 4.4 51.6 1.0
CAZ A:JKF490 4.5 35.7 1.0
CD2 A:TYR116 4.7 52.3 1.0
CD1 A:TYR116 4.8 49.6 1.0
C2D A:HEM482 4.8 32.4 1.0
C3D A:HEM482 4.8 33.9 1.0
O2D A:HEM482 4.9 39.1 1.0
CG A:LEU127 4.9 46.8 1.0
CD1 A:PHE110 4.9 51.7 1.0

Chlorine binding site 2 out of 4 in 3tik

Go back to Chlorine Binding Sites List in 3tik
Chlorine binding site 2 out of 4 in the Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei in Complex with the Tipifarnib Derivative 6-((4-Chlorophenyl)(Methoxy)(1-Methyl- 1H-Imidazol-5-Yl)Methyl)-4-(2,6-Difluorophenyl)-1-Methylquinolin- 2(1H)-One


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 Brucei in Complex with the Tipifarnib Derivative 6-((4-Chlorophenyl)(Methoxy)(1-Methyl- 1H-Imidazol-5-Yl)Methyl)-4-(2,6-Difluorophenyl)-1-Methylquinolin- 2(1H)-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl490

b:48.0
occ:1.00
 CLAG B:JKF490 0.0 48.0 1.0
CAW B:JKF490 1.8 38.9 1.0
CAK B:JKF490 2.7 36.6 1.0
CAL B:JKF490 2.8 37.8 1.0
CB B:ALA115 3.7 34.8 1.0
CZ B:TYR116 4.0 49.1 1.0
CAM B:JKF490 4.0 31.8 1.0
CAN B:JKF490 4.1 34.7 1.0
CE1 B:TYR116 4.1 46.9 1.0
CD1 B:LEU127 4.1 40.2 1.0
CD2 B:LEU127 4.2 40.4 1.0
OH B:TYR116 4.2 47.7 1.0
CMD B:HEM482 4.3 33.3 1.0
CE1 B:PHE110 4.3 46.6 1.0
CE2 B:TYR116 4.4 50.4 1.0
CAD B:HEM482 4.4 33.2 1.0
CZ B:PHE110 4.5 49.5 1.0
CAZ B:JKF490 4.6 32.4 1.0
CD1 B:TYR116 4.6 43.5 1.0
CG B:LEU127 4.8 40.3 1.0
CD2 B:TYR116 4.8 48.8 1.0
CA B:ALA115 4.9 36.4 1.0
C2D B:HEM482 4.9 32.2 1.0
C3D B:HEM482 4.9 32.6 1.0
CG B:TYR116 5.0 42.5 1.0

Chlorine binding site 3 out of 4 in 3tik

Go back to Chlorine Binding Sites List in 3tik
Chlorine binding site 3 out of 4 in the Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei in Complex with the Tipifarnib Derivative 6-((4-Chlorophenyl)(Methoxy)(1-Methyl- 1H-Imidazol-5-Yl)Methyl)-4-(2,6-Difluorophenyl)-1-Methylquinolin- 2(1H)-One


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 Brucei in Complex with the Tipifarnib Derivative 6-((4-Chlorophenyl)(Methoxy)(1-Methyl- 1H-Imidazol-5-Yl)Methyl)-4-(2,6-Difluorophenyl)-1-Methylquinolin- 2(1H)-One within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl490

b:64.9
occ:1.00
 CLAG C:JKF490 0.0 64.9 1.0
CAW C:JKF490 1.8 52.0 1.0
CAK C:JKF490 2.8 48.1 1.0
CAL C:JKF490 2.8 51.5 1.0
CB C:ALA115 3.9 48.5 1.0
CZ C:TYR116 3.9 58.1 1.0
CAM C:JKF490 4.1 44.6 1.0
CE1 C:TYR116 4.1 58.3 1.0
CAN C:JKF490 4.1 45.7 1.0
CD2 C:LEU127 4.2 55.9 1.0
OH C:TYR116 4.2 52.4 1.0
CE2 C:TYR116 4.2 58.3 1.0
CMD C:HEM482 4.2 46.9 1.0
CAD C:HEM482 4.3 45.8 1.0
CE1 C:PHE110 4.4 47.4 1.0
CD1 C:LEU127 4.5 55.9 1.0
CD1 C:TYR116 4.5 55.7 1.0
CZ C:PHE110 4.5 48.4 1.0
CD2 C:TYR116 4.6 58.5 1.0
CAZ C:JKF490 4.6 44.7 1.0
CG C:LEU127 4.7 54.2 1.0
CG C:TYR116 4.7 55.0 1.0
C2D C:HEM482 4.9 45.5 1.0
C3D C:HEM482 4.9 43.4 1.0
CA C:ALA115 5.0 50.5 1.0
O2D C:HEM482 5.0 52.5 1.0

Chlorine binding site 4 out of 4 in 3tik

Go back to Chlorine Binding Sites List in 3tik
Chlorine binding site 4 out of 4 in the Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Brucei in Complex with the Tipifarnib Derivative 6-((4-Chlorophenyl)(Methoxy)(1-Methyl- 1H-Imidazol-5-Yl)Methyl)-4-(2,6-Difluorophenyl)-1-Methylquinolin- 2(1H)-One


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 Brucei in Complex with the Tipifarnib Derivative 6-((4-Chlorophenyl)(Methoxy)(1-Methyl- 1H-Imidazol-5-Yl)Methyl)-4-(2,6-Difluorophenyl)-1-Methylquinolin- 2(1H)-One within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl490

b:49.4
occ:1.00
 CLAG D:JKF490 0.0 49.4 1.0
CAW D:JKF490 1.8 39.7 1.0
CAK D:JKF490 2.7 34.6 1.0
CAL D:JKF490 2.8 34.8 1.0
CB D:ALA115 3.8 42.0 1.0
CZ D:TYR116 3.9 46.5 1.0
CAM D:JKF490 4.0 31.0 1.0
CD2 D:LEU127 4.0 42.6 1.0
CE2 D:TYR116 4.0 47.0 1.0
CAN D:JKF490 4.1 32.4 1.0
OH D:TYR116 4.1 43.6 1.0
CMD D:HEM482 4.2 29.2 1.0
CE1 D:TYR116 4.3 45.2 1.0
CE1 D:PHE110 4.3 48.3 1.0
CAD D:HEM482 4.3 32.6 1.0
CD1 D:LEU127 4.3 43.0 1.0
CZ D:PHE110 4.4 52.5 1.0
CD2 D:TYR116 4.5 49.7 1.0
CAZ D:JKF490 4.6 29.4 1.0
CD1 D:TYR116 4.7 41.8 1.0
C2D D:HEM482 4.8 31.8 1.0
CG D:LEU127 4.8 40.1 1.0
CG D:TYR116 4.9 45.1 1.0
C3D D:HEM482 4.9 31.2 1.0
CA D:ALA115 4.9 42.7 1.0
O2D D:HEM482 4.9 40.2 1.0

Reference:

F.S.Buckner, M.T.Bahia, P.K.Suryadevara, K.L.White, D.M.Shackleford, N.K.Chennamaneni, M.A.Hulverson, J.U.Laydbak, E.Chatelain, I.Scandale, C.L.Verlinde, S.A.Charman, G.I.Lepesheva, M.H.Gelb. Pharmacological Characterization, Structural Studies, and in Vivo Activities of Anti-Chagas Disease Lead Compounds Derived From Tipifarnib. Antimicrob.Agents Chemother. V. 56 4914 2012.
ISSN: ISSN 0066-4804
PubMed: 22777048
DOI: 10.1128/AAC.06244-11
Page generated: Sat Dec 12 10:12:18 2020

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