Chlorine in PDB 2gu8: Discovery of 2-Pyrimidyl-5-Amidothiophenes As Novel and Potent Inhibitors For Akt: Synthesis and Sar Studies

All present enzymatic activity of Discovery of 2-Pyrimidyl-5-Amidothiophenes As Novel and Potent Inhibitors For Akt: Synthesis and Sar Studies:
2.7.1.37;

The structure of Discovery of 2-Pyrimidyl-5-Amidothiophenes As Novel and Potent Inhibitors For Akt: Synthesis and Sar Studies, PDB code: 2gu8 was solved by J.M.Murray, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.37 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	72.720, 75.165, 79.844, 90.00, 90.00, 90.00
R / Rfree (%)	20.3 / 26.1

The binding sites of Chlorine atom in the Discovery of 2-Pyrimidyl-5-Amidothiophenes As Novel and Potent Inhibitors For Akt: Synthesis and Sar Studies (pdb code 2gu8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Discovery of 2-Pyrimidyl-5-Amidothiophenes As Novel and Potent Inhibitors For Akt: Synthesis and Sar Studies, PDB code: 2gu8:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Discovery of 2-Pyrimidyl-5-Amidothiophenes As Novel and Potent Inhibitors For Akt: Synthesis and Sar Studies


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Discovery of 2-Pyrimidyl-5-Amidothiophenes As Novel and Potent Inhibitors For Akt: Synthesis and Sar Studies within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:57.1 occ:1.00 CL4 A:7961001 0.0 57.1 1.0 C35 A:7961001 1.8 51.0 1.0 CD2 A:LEU74 2.6 48.5 1.0 C34 A:7961001 2.7 52.6 1.0 C36 A:7961001 2.8 53.4 1.0 O A:ILE73 3.3 40.8 1.0 CA A:GLY55 3.4 47.5 1.0 C A:GLY55 3.4 48.0 1.0 N A:ARG56 3.6 46.7 1.0 N A:GLY55 3.7 48.6 1.0 CG A:LYS72 3.8 40.2 1.0 CE A:LYS72 3.9 47.1 1.0 C33 A:7961001 4.0 54.0 1.0 O A:GLY55 4.0 47.6 1.0 C37 A:7961001 4.1 52.4 1.0 CG A:LEU74 4.1 45.0 1.0 O A:ARG56 4.1 43.1 1.0 CD2 A:PHE54 4.1 50.8 1.0 C A:ILE73 4.2 38.4 1.0 C A:PHE54 4.2 48.6 1.0 CA A:ARG56 4.4 45.4 1.0 CE2 A:PHE54 4.4 52.0 1.0 C A:ARG56 4.5 43.9 1.0 CD A:LYS72 4.5 40.6 1.0 O A:PHE54 4.5 45.6 1.0 CA A:LEU74 4.5 40.5 1.0 C30 A:7961001 4.6 50.8 1.0 N A:ILE73 4.7 37.1 1.0 N A:LEU74 4.7 40.1 1.0 CB A:LEU74 4.8 40.5 1.0

Chlorine binding site 2 out of 2 in the Discovery of 2-Pyrimidyl-5-Amidothiophenes As Novel and Potent Inhibitors For Akt: Synthesis and Sar Studies


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Discovery of 2-Pyrimidyl-5-Amidothiophenes As Novel and Potent Inhibitors For Akt: Synthesis and Sar Studies within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:62.5 occ:1.00 CL2 A:7961001 0.0 62.5 1.0 C33 A:7961001 1.8 54.0 1.0 C34 A:7961001 2.7 52.6 1.0 C30 A:7961001 2.8 50.8 1.0 N A:THR51 2.9 47.0 1.0 C A:GLY50 3.0 45.4 1.0 N24 A:7961001 3.1 44.3 1.0 C28 A:7961001 3.2 48.0 1.0 C A:THR51 3.2 49.4 1.0 O A:GLY50 3.3 44.5 1.0 CA A:THR51 3.3 47.5 1.0 O A:THR51 3.5 49.5 1.0 O A:HOH1012 3.5 47.3 1.0 CA A:GLY50 3.6 45.2 1.0 N A:GLY52 3.8 50.4 1.0 C25 A:7961001 3.8 44.5 1.0 C22 A:7961001 3.9 39.7 1.0 CG2 A:VAL57 3.9 42.1 1.0 C35 A:7961001 3.9 51.0 1.0 C37 A:7961001 4.0 52.4 1.0 C17 A:7961001 4.1 37.9 1.0 N A:VAL57 4.1 42.1 1.0 C18 A:7961001 4.2 37.6 1.0 CB A:VAL57 4.4 42.2 1.0 CA A:GLY52 4.5 50.9 1.0 O A:HOH1017 4.5 39.3 1.0 C36 A:7961001 4.5 53.4 1.0 C A:ARG56 4.5 43.9 1.0 CA A:ARG56 4.6 45.4 1.0 N A:GLY50 4.6 43.4 1.0 CB A:THR51 4.8 47.1 1.0 O23 A:7961001 4.8 36.4 1.0 CA A:VAL57 4.9 42.5 1.0 O A:GLY55 4.9 47.6 1.0

X.Lin, J.M.Murray, A.C.Rico, M.X.Wang, D.T.Chu, Y.Zhou, M.Del Rosario, S.Kaufman, S.Ma, E.Fang, K.Crawford, A.B.Jefferson. Discovery of 2-Pyrimidyl-5-Amidothiophenes As Potent Inhibitors For Akt: Synthesis and Sar Studies Bioorg.Med.Chem.Lett. V. 16 4163 2006.
ISSN: ISSN 0960-894X
PubMed: 16765046
DOI: 10.1016/J.BMCL.2006.05.092