Fluorine in PDB 2ydj: Discovery of Checkpoint Kinase Inhibitor AZD7762 By Structure Based Design and Optimization of Thiophene Carboxamide Ureas

All present enzymatic activity of Discovery of Checkpoint Kinase Inhibitor AZD7762 By Structure Based Design and Optimization of Thiophene Carboxamide Ureas:
2.7.11.1;

The structure of Discovery of Checkpoint Kinase Inhibitor AZD7762 By Structure Based Design and Optimization of Thiophene Carboxamide Ureas, PDB code: 2ydj was solved by J.A.Read, J.Breed, H.Haye, E.Mccall, S.Rowsell, A.Vallentine, A.White, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.76 / 1.85
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.004, 64.854, 119.999, 90.00, 98.77, 90.00
R / Rfree (%)	22.9 / 27.4

The binding sites of Fluorine atom in the Discovery of Checkpoint Kinase Inhibitor AZD7762 By Structure Based Design and Optimization of Thiophene Carboxamide Ureas (pdb code 2ydj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Discovery of Checkpoint Kinase Inhibitor AZD7762 By Structure Based Design and Optimization of Thiophene Carboxamide Ureas, PDB code: 2ydj:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Discovery of Checkpoint Kinase Inhibitor AZD7762 By Structure Based Design and Optimization of Thiophene Carboxamide Ureas


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery of Checkpoint Kinase Inhibitor AZD7762 By Structure Based Design and Optimization of Thiophene Carboxamide Ureas within 5.0Å range: probe atom residue distance (Å) B Occ A:F1270 b:36.6 occ:1.00 F1 A:YDJ1270 0.0 36.6 1.0 C5 A:YDJ1270 1.3 32.8 1.0 C4 A:YDJ1270 2.3 28.8 1.0 C6 A:YDJ1270 2.4 29.1 1.0 C3 A:YDJ1270 3.6 26.7 1.0 C1 A:YDJ1270 3.6 28.4 1.0 O A:HOH2006 4.0 40.4 1.0 C2 A:YDJ1270 4.1 26.7 1.0 O A:LEU15 4.1 34.1 1.0 O A:HOH2023 4.1 34.7 1.0 O A:HOH2081 4.4 29.5 1.0 C7 A:YDJ1270 4.8 26.3 1.0 CD2 A:LEU15 4.8 27.3 1.0 CA A:LEU15 4.9 33.8 1.0 C A:LEU15 4.9 34.6 1.0

Fluorine binding site 2 out of 2 in the Discovery of Checkpoint Kinase Inhibitor AZD7762 By Structure Based Design and Optimization of Thiophene Carboxamide Ureas


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Discovery of Checkpoint Kinase Inhibitor AZD7762 By Structure Based Design and Optimization of Thiophene Carboxamide Ureas within 5.0Å range: probe atom residue distance (Å) B Occ B:F1270 b:37.1 occ:1.00 F1 B:YDJ1270 0.0 37.1 1.0 C5 B:YDJ1270 1.3 33.6 1.0 C4 B:YDJ1270 2.3 30.4 1.0 C6 B:YDJ1270 2.4 31.0 1.0 C3 B:YDJ1270 3.6 28.9 1.0 C1 B:YDJ1270 3.6 28.5 1.0 O B:HOH2023 4.0 29.7 1.0 C2 B:YDJ1270 4.1 28.5 1.0 O B:HOH2072 4.2 26.1 1.0 O B:LEU15 4.4 40.6 1.0 O B:HOH2057 4.6 24.7 1.0 O B:HOH2065 4.7 38.8 1.0 C7 B:YDJ1270 4.8 28.3 1.0

V.Oza, S.Ashwell, L.Almeida, P.Brassil, J.Breed, C.Deng, T.Gero, M.Grondine, C.Horn, S.Ioannidis, D.Liu, P.Lyne, N.Newcombe, M.Pass, J.A.Read, S.Ready, S.Rowsell, M.Su, D.Toader, M.Vasbinder, D.Yu, Y.Yu, Y.Xue, S.Zabludoff, J.Janetka. Discovery of Checkpoint Kinase Inhibitor (S)-5-(3-Fluorophenyl)-N-(Piperidin-3-Yl) -3-Ureidothiophene-2-Carboxamide (AZD7762) By Structure-Based Design and Optimization of Thiophenecarboxamide Ureas. J.Med.Chem. V. 55 5130 2012.
ISSN: ISSN 0022-2623
PubMed: 22551018
DOI: 10.1021/JM300025R