Silicon in PDB 4ehr: Crystal Structure of Bcl-Xl Complex with 4-(5-Butyl-3-(Hydroxymethyl)- 1-Phenyl-1H-Pyrazol-4-Yl)-3-(3,4-Dihydro-2(1H)- Isoquinolinylcarbonyl)-N-((2-(Trimethylsilyl)Ethyl)Sulfonyl)Benzamide

The structure of Crystal Structure of Bcl-Xl Complex with 4-(5-Butyl-3-(Hydroxymethyl)- 1-Phenyl-1H-Pyrazol-4-Yl)-3-(3,4-Dihydro-2(1H)- Isoquinolinylcarbonyl)-N-((2-(Trimethylsilyl)Ethyl)Sulfonyl)Benzamide, PDB code: 4ehr was solved by G.M.Schroeder, D.Wei, P.Banfi, Z.Cai, J.Lippy, M.Menichincheri, M.Modugno, J.Naglich, B.Penhallow, H.L.Perez, J.Sack, R.J.Schmidt, A.Tebben, C.Yan, L.Zhang, A.Galvani, L.J.Lombardo, R.M.Borzilleri, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.72 / 2.09
Space group	P 42 21 2
Cell size a, b, c (Å), α, β, γ (°)	102.227, 102.227, 34.929, 90.00, 90.00, 90.00
R / Rfree (%)	23.3 / 28.3

The binding sites of Silicon atom in the Crystal Structure of Bcl-Xl Complex with 4-(5-Butyl-3-(Hydroxymethyl)- 1-Phenyl-1H-Pyrazol-4-Yl)-3-(3,4-Dihydro-2(1H)- Isoquinolinylcarbonyl)-N-((2-(Trimethylsilyl)Ethyl)Sulfonyl)Benzamide (pdb code 4ehr). This binding sites where shown within 5.0 Angstroms radius around Silicon atom.
In total only one binding site of Silicon was determined in the Crystal Structure of Bcl-Xl Complex with 4-(5-Butyl-3-(Hydroxymethyl)- 1-Phenyl-1H-Pyrazol-4-Yl)-3-(3,4-Dihydro-2(1H)- Isoquinolinylcarbonyl)-N-((2-(Trimethylsilyl)Ethyl)Sulfonyl)Benzamide, PDB code: 4ehr:

Silicon binding site 1 out of 1 in the Crystal Structure of Bcl-Xl Complex with 4-(5-Butyl-3-(Hydroxymethyl)- 1-Phenyl-1H-Pyrazol-4-Yl)-3-(3,4-Dihydro-2(1H)- Isoquinolinylcarbonyl)-N-((2-(Trimethylsilyl)Ethyl)Sulfonyl)Benzamide


Mono view


Stereo pair view

A full contact list of Silicon with other atoms in the Si binding site number 1 of Crystal Structure of Bcl-Xl Complex with 4-(5-Butyl-3-(Hydroxymethyl)- 1-Phenyl-1H-Pyrazol-4-Yl)-3-(3,4-Dihydro-2(1H)- Isoquinolinylcarbonyl)-N-((2-(Trimethylsilyl)Ethyl)Sulfonyl)Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Si301 b:39.9 occ:1.00 SI1 A:0Q5301 0.0 39.9 1.0 C25 A:0Q5301 1.9 34.6 1.0 C26 A:0Q5301 1.9 38.8 1.0 C24 A:0Q5301 1.9 41.9 1.0 C22 A:0Q5301 1.9 38.0 1.0 C21 A:0Q5301 2.9 40.2 1.0 NH1 A:ARG100 4.3 41.3 1.0 CZ A:ARG100 4.3 55.9 1.0 CE2 A:TYR195 4.4 42.9 1.0 S A:0Q5301 4.4 40.9 1.0 NH2 A:ARG100 4.5 44.1 1.0 CD2 A:TYR195 4.6 42.5 1.0 NE A:ARG100 4.8 48.5 1.0 O3 A:0Q5301 4.9 41.8 1.0 O2 A:0Q5301 4.9 43.5 1.0 CB A:GLU96 4.9 27.3 1.0 N A:PHE97 5.0 26.5 1.0

G.M.Schroeder, D.Wei, P.Banfi, Z.W.Cai, J.Lippy, M.Menichincheri, M.Modugno, J.Naglich, B.Penhallow, H.L.Perez, J.Sack, R.J.Schmidt, A.Tebben, C.Yan, L.Zhang, A.Galvani, L.J.Lombardo, R.M.Borzilleri. Pyrazole and Pyrimidine Phenylacylsulfonamides As Dual Bcl-2/Bcl-Xl Antagonists. Bioorg.Med.Chem.Lett. V. 22 3951 2012.
ISSN: ISSN 0960-894X
PubMed: 22608393
DOI: 10.1016/J.BMCL.2012.04.106