Fluorine in PDB 4a7c: Crystal Structure of PIM1 Kinase with ETP46546

All present enzymatic activity of Crystal Structure of PIM1 Kinase with ETP46546:
2.7.1.37; 2.7.11.1;

The structure of Crystal Structure of PIM1 Kinase with ETP46546, PDB code: 4a7c was solved by M.Mazzorana, G.Montoya, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.678 / 2.30
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	99.355, 99.355, 81.119, 90.00, 90.00, 120.00
R / Rfree (%)	16.89 / 20.72

The binding sites of Fluorine atom in the Crystal Structure of PIM1 Kinase with ETP46546 (pdb code 4a7c). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of PIM1 Kinase with ETP46546, PDB code: 4a7c:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of PIM1 Kinase with ETP46546


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of PIM1 Kinase with ETP46546 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1306 b:40.4 occ:1.00 FAA A:E461306 0.0 40.4 1.0 CBB A:E461306 1.3 31.2 1.0 FAB A:E461306 2.2 28.0 0.2 OAT A:E461306 2.2 30.1 1.0 FAC A:E461306 2.2 28.6 0.6 CAU A:E461306 3.2 23.5 1.0 CAI A:E461306 3.9 19.9 1.0 CD2 A:LEU174 4.0 15.2 1.0 CG1 A:VAL126 4.0 21.4 1.0 CAE A:E461306 4.0 22.0 1.0 O A:HOH2053 4.0 22.8 0.7 CD1 A:LEU174 4.1 16.7 1.0 CAL A:E461306 4.5 42.9 1.0 CD1 A:LEU44 4.5 25.9 1.0 CAJ A:E461306 4.5 42.5 1.0 CG2 A:VAL126 4.6 20.0 1.0 O A:HOH2012 4.6 26.5 0.9 CAZ A:E461306 4.6 39.4 1.0 CG A:LEU174 4.7 21.7 1.0 NAR A:E461306 4.8 33.1 0.4 CB A:VAL126 4.9 23.2 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of PIM1 Kinase with ETP46546


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of PIM1 Kinase with ETP46546 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1306 b:28.0 occ:0.23 FAB A:E461306 0.0 28.0 0.2 CBB A:E461306 1.3 31.2 1.0 FAC A:E461306 2.2 28.6 0.6 FAA A:E461306 2.2 40.4 1.0 OAT A:E461306 2.2 30.1 1.0 O A:HOH2012 3.0 26.5 0.9 CD1 A:LEU44 3.1 25.9 1.0 CAU A:E461306 3.4 23.5 1.0 O A:HOH2053 3.8 22.8 0.7 CD A:ARG122 3.8 25.2 1.0 CAE A:E461306 3.9 22.0 1.0 CG1 A:VAL126 3.9 21.4 1.0 CG A:ARG122 3.9 23.7 1.0 O A:HOH2047 4.2 26.2 0.9 CG A:LEU44 4.3 29.4 1.0 CAI A:E461306 4.6 19.9 1.0 CD2 A:LEU44 4.6 27.2 1.0 CB A:LEU44 4.9 23.1 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of PIM1 Kinase with ETP46546


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of PIM1 Kinase with ETP46546 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1306 b:28.6 occ:0.59 FAC A:E461306 0.0 28.6 0.6 CBB A:E461306 1.3 31.2 1.0 FAB A:E461306 2.2 28.0 0.2 FAA A:E461306 2.2 40.4 1.0 OAT A:E461306 2.2 30.1 1.0 CAE A:E461306 2.6 22.0 1.0 CAU A:E461306 2.6 23.5 1.0 CD1 A:LEU174 3.4 16.7 1.0 CG1 A:VAL126 3.8 21.4 1.0 CAD A:E461306 3.9 21.1 0.9 CAI A:E461306 3.9 19.9 1.0 CG A:ARG122 3.9 23.7 1.0 CG2 A:VAL126 4.1 20.0 1.0 CD A:PRO123 4.3 27.2 1.0 CB A:VAL126 4.4 23.2 1.0 CD A:ARG122 4.5 25.2 1.0 CG A:LEU174 4.5 21.7 1.0 CB A:ARG122 4.6 23.1 1.0 CD2 A:LEU174 4.6 15.2 1.0 CA A:ARG122 4.6 23.5 1.0 O A:HOH2012 4.7 26.5 0.9 O A:PRO123 4.7 26.6 1.0 CAF A:E461306 4.8 20.9 0.9 CAW A:E461306 4.8 21.8 1.0 O A:HOH2047 4.9 26.2 0.9 N A:PRO123 4.9 26.1 1.0 CD1 A:LEU44 4.9 25.9 1.0

J.Pastor, J.Oyarzabal, G.Saluste, R.M.Alvarez, V.Rivero, F.Ramos, E.Cendon, C.Blanco-Aparicio, N.Ajenjo, A.Cebria, M.I.Albarran, D.Cebrian, A.Corrionero, J.Fominaya, G.Montoya, M.Mazzorana. Hit to Lead Evaluation of 1,2,3-Triazolo[4,5-B]Pyridines As Pim Kinase Inhibitors. Bioorg.Med.Chem.Lett. V. 22 1591 2012.
ISSN: ISSN 0960-894X
PubMed: 22266039
DOI: 10.1016/J.BMCL.2011.12.130