Chlorine in PDB 3v66: Human Squalene Synthase in Complex with 2-(1-{2-[(4R,6S)-8-Chloro-6- (2,3-Dimethoxyphenyl)-4H,6H-Pyrrolo[1,2-A][4,1]Benzoxazepin-4- Yl]Acetyl}-4-Piperidinyl)Acetic Acid

Enzymatic activity of Human Squalene Synthase in Complex with 2-(1-{2-[(4R,6S)-8-Chloro-6- (2,3-Dimethoxyphenyl)-4H,6H-Pyrrolo[1,2-A][4,1]Benzoxazepin-4- Yl]Acetyl}-4-Piperidinyl)Acetic Acid

All present enzymatic activity of Human Squalene Synthase in Complex with 2-(1-{2-[(4R,6S)-8-Chloro-6- (2,3-Dimethoxyphenyl)-4H,6H-Pyrrolo[1,2-A][4,1]Benzoxazepin-4- Yl]Acetyl}-4-Piperidinyl)Acetic Acid:
2.5.1.21;

Protein crystallography data

The structure of Human Squalene Synthase in Complex with 2-(1-{2-[(4R,6S)-8-Chloro-6- (2,3-Dimethoxyphenyl)-4H,6H-Pyrrolo[1,2-A][4,1]Benzoxazepin-4- Yl]Acetyl}-4-Piperidinyl)Acetic Acid, PDB code: 3v66 was solved by M.Suzuki, M.Ohtsuka, H.Ohki, N.Haginoya, M.Itoh, K.Sugita, H.Usui, M.Ichikawa, N.Higashihashi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.00 / 1.80
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 87.438, 60.144, 85.797, 90.00, 117.14, 90.00
R / Rfree (%) 19.7 / 22.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human Squalene Synthase in Complex with 2-(1-{2-[(4R,6S)-8-Chloro-6- (2,3-Dimethoxyphenyl)-4H,6H-Pyrrolo[1,2-A][4,1]Benzoxazepin-4- Yl]Acetyl}-4-Piperidinyl)Acetic Acid (pdb code 3v66). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Human Squalene Synthase in Complex with 2-(1-{2-[(4R,6S)-8-Chloro-6- (2,3-Dimethoxyphenyl)-4H,6H-Pyrrolo[1,2-A][4,1]Benzoxazepin-4- Yl]Acetyl}-4-Piperidinyl)Acetic Acid, PDB code: 3v66:

Chlorine binding site 1 out of 1 in 3v66

Go back to Chlorine Binding Sites List in 3v66
Chlorine binding site 1 out of 1 in the Human Squalene Synthase in Complex with 2-(1-{2-[(4R,6S)-8-Chloro-6- (2,3-Dimethoxyphenyl)-4H,6H-Pyrrolo[1,2-A][4,1]Benzoxazepin-4- Yl]Acetyl}-4-Piperidinyl)Acetic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Squalene Synthase in Complex with 2-(1-{2-[(4R,6S)-8-Chloro-6- (2,3-Dimethoxyphenyl)-4H,6H-Pyrrolo[1,2-A][4,1]Benzoxazepin-4- Yl]Acetyl}-4-Piperidinyl)Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:21.1
occ:1.00
 CL1 A:D3A402 0.0 21.1 1.0
C15 A:D3A402 1.7 17.4 1.0
C14 A:D3A402 2.7 16.5 1.0
C16 A:D3A402 2.7 16.9 1.0
CD1 A:TYR73 3.6 19.8 1.0
CD2 A:LEU183 3.8 10.3 1.0
CD1 A:LEU183 3.9 12.9 1.0
CB A:TYR73 3.9 18.4 1.0
CA A:TYR73 3.9 15.6 1.0
C13 A:D3A402 4.0 17.6 1.0
C1 A:D3A402 4.0 17.4 1.0
N A:TYR73 4.2 14.7 1.0
CG A:TYR73 4.2 19.7 1.0
CG A:LEU183 4.3 10.8 1.0
CG1 A:VAL69 4.3 14.0 1.0
CD1 A:LEU76 4.3 15.6 1.0
CZ A:PHE288 4.4 17.1 1.0
CG1 A:VAL179 4.5 13.1 1.0
O A:VAL69 4.5 14.8 1.0
C2 A:D3A402 4.6 18.3 1.0
CE1 A:TYR73 4.7 21.4 1.0
CD1 A:PHE72 4.7 15.1 1.0
C A:PHE72 4.9 14.3 1.0

Reference:

M.Ichikawa, M.Ohtsuka, H.Ohki, N.Haginoya, M.Itoh, K.Sugita, H.Usui, M.Suzuki, K.Terayama, A.Kanda. Discovery of Novel Tricyclic Compounds As Squalene Synthase Inhibitors Bioorg.Med.Chem. V. 20 3072 2012.
ISSN: ISSN 0968-0896
PubMed: 22464687
DOI: 10.1016/J.BMC.2012.02.054
Page generated: Sat Dec 12 10:16:49 2020

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