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Chlorine in PDB 3q2z: Human Squalene Synthase in Complex with N-[(3R,5S)-7-Chloro-5-(2,3- Dimethoxyphenyl)-1-Neopentyl-2-Oxo-1,2,3,5-Tetrahydro-4,1- Benzoxazepine-3-Acetyl]-L-Aspartic Acid

Enzymatic activity of Human Squalene Synthase in Complex with N-[(3R,5S)-7-Chloro-5-(2,3- Dimethoxyphenyl)-1-Neopentyl-2-Oxo-1,2,3,5-Tetrahydro-4,1- Benzoxazepine-3-Acetyl]-L-Aspartic Acid

All present enzymatic activity of Human Squalene Synthase in Complex with N-[(3R,5S)-7-Chloro-5-(2,3- Dimethoxyphenyl)-1-Neopentyl-2-Oxo-1,2,3,5-Tetrahydro-4,1- Benzoxazepine-3-Acetyl]-L-Aspartic Acid:
2.5.1.21;

Protein crystallography data

The structure of Human Squalene Synthase in Complex with N-[(3R,5S)-7-Chloro-5-(2,3- Dimethoxyphenyl)-1-Neopentyl-2-Oxo-1,2,3,5-Tetrahydro-4,1- Benzoxazepine-3-Acetyl]-L-Aspartic Acid, PDB code: 3q2z was solved by M.Suzuki, H.Shimizu, S.Katakura, K.Yamazaki, N.Higashihashi, M.Ichikawa, A.Yokomizo, M.Itoh, K.Sugita, H.Usui, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.00 / 2.00
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 88.604, 60.571, 87.028, 90.00, 117.59, 90.00
R / Rfree (%) 19 / 23.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human Squalene Synthase in Complex with N-[(3R,5S)-7-Chloro-5-(2,3- Dimethoxyphenyl)-1-Neopentyl-2-Oxo-1,2,3,5-Tetrahydro-4,1- Benzoxazepine-3-Acetyl]-L-Aspartic Acid (pdb code 3q2z). 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 N-[(3R,5S)-7-Chloro-5-(2,3- Dimethoxyphenyl)-1-Neopentyl-2-Oxo-1,2,3,5-Tetrahydro-4,1- Benzoxazepine-3-Acetyl]-L-Aspartic Acid, PDB code: 3q2z:

Chlorine binding site 1 out of 1 in 3q2z

Go back to Chlorine Binding Sites List in 3q2z
Chlorine binding site 1 out of 1 in the Human Squalene Synthase in Complex with N-[(3R,5S)-7-Chloro-5-(2,3- Dimethoxyphenyl)-1-Neopentyl-2-Oxo-1,2,3,5-Tetrahydro-4,1- Benzoxazepine-3-Acetyl]-L-Aspartic 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 N-[(3R,5S)-7-Chloro-5-(2,3- Dimethoxyphenyl)-1-Neopentyl-2-Oxo-1,2,3,5-Tetrahydro-4,1- Benzoxazepine-3-Acetyl]-L-Aspartic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl700

b:26.2
occ:1.00
 CL1 A:D9A700 0.0 26.2 1.0
C10 A:D9A700 1.7 24.2 1.0
C11 A:D9A700 2.7 25.2 1.0
C9 A:D9A700 2.7 23.8 1.0
CD2 A:LEU183 3.9 20.5 1.0
CD2 A:TYR73 3.9 34.8 1.0
C1 A:D9A700 3.9 24.9 1.0
C8 A:D9A700 4.0 24.4 1.0
CD1 A:LEU183 4.1 18.6 1.0
CA A:TYR73 4.2 27.1 1.0
CB A:TYR73 4.2 30.6 1.0
CG1 A:VAL69 4.3 24.7 1.0
CD1 A:LEU76 4.3 19.2 1.0
N A:TYR73 4.3 26.1 1.0
CG A:LEU183 4.4 18.7 1.0
C2 A:D9A700 4.5 24.9 1.0
CD1 A:PHE72 4.5 24.9 1.0
CG1 A:VAL179 4.5 19.2 1.0
CZ A:PHE288 4.5 24.8 1.0
O A:VAL69 4.5 28.1 1.0
CG A:TYR73 4.6 32.9 1.0
CE2 A:TYR73 4.9 36.5 1.0
C A:PHE72 4.9 25.3 1.0
CG A:PHE72 5.0 24.4 1.0

Reference:

M.Ichikawa, A.Yokomizo, M.Itoh, K.Sugita, H.Usui, H.Shimizu, M.Suzuki, K.Terayama, A.Kanda. Discovery of A New 2-Aminobenzhydrol Template For Highly Potent Squalene Synthase Inhibitors Bioorg.Med.Chem. V. 19 1930 2011.
ISSN: ISSN 0968-0896
PubMed: 21353782
DOI: 10.1016/J.BMC.2011.01.065
Page generated: Sat Dec 12 10:03:47 2020

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