Fluorine in PDB 4rpv: Co-Crystal Structure of PIM1 with Compound 3

All present enzymatic activity of Co-Crystal Structure of PIM1 with Compound 3:
2.7.11.1;

The structure of Co-Crystal Structure of PIM1 with Compound 3, PDB code: 4rpv was solved by X.Huang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 3.05
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	100.091, 100.091, 81.205, 90.00, 90.00, 120.00
R / Rfree (%)	22.9 / 27.3

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

Fluorine binding site 1 out of 2 in the Co-Crystal Structure of PIM1 with Compound 3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Co-Crystal Structure of PIM1 with Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:28.1 occ:1.00 F1 A:3UR401 0.0 28.1 1.0 C10 A:3UR401 1.3 25.5 1.0 C9 A:3UR401 2.3 27.9 1.0 C11 A:3UR401 2.5 25.5 1.0 C2 A:3UR401 3.0 19.6 1.0 C22 A:3UR401 3.1 23.9 1.0 C1 A:3UR401 3.1 23.3 1.0 C12 A:3UR401 3.7 25.8 1.0 C21 A:3UR401 3.7 25.4 1.0 C8 A:3UR401 3.7 26.9 1.0 CB A:LEU44 4.1 27.2 1.0 N2 A:3UR401 4.2 23.2 1.0 C14 A:3UR401 4.2 24.6 1.0 CB A:VAL52 4.3 20.4 1.0 CG1 A:VAL52 4.3 19.4 1.0 N4 A:3UR401 4.3 26.5 1.0 C3 A:3UR401 4.3 17.7 1.0 O A:LEU44 4.4 27.8 1.0 C A:LEU44 4.4 27.3 1.0 CG2 A:VAL52 4.5 17.1 1.0 N A:GLY45 4.5 27.5 1.0 C6 A:3UR401 4.5 20.8 1.0 CA A:GLY45 4.7 29.3 1.0 C16 A:3UR401 4.7 26.1 1.0 F2 A:3UR401 4.9 29.2 1.0 CA A:LEU44 5.0 26.3 1.0 CD1 A:LEU44 5.0 25.5 1.0

Fluorine binding site 2 out of 2 in the Co-Crystal Structure of PIM1 with Compound 3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Co-Crystal Structure of PIM1 with Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:29.2 occ:1.00 F2 A:3UR401 0.0 29.2 1.0 C12 A:3UR401 1.3 25.8 1.0 C14 A:3UR401 2.2 24.6 1.0 C11 A:3UR401 2.5 25.5 1.0 C1 A:3UR401 3.1 23.3 1.0 C6 A:3UR401 3.3 20.8 1.0 CG1 A:VAL126 3.4 25.5 1.0 CD2 A:LEU174 3.5 12.0 1.0 C8 A:3UR401 3.6 26.9 1.0 C10 A:3UR401 3.7 25.5 1.0 C9 A:3UR401 4.1 27.9 1.0 CG2 A:VAL126 4.2 29.5 1.0 CB A:VAL126 4.4 25.9 1.0 C2 A:3UR401 4.4 19.6 1.0 CD1 A:LEU174 4.6 14.2 1.0 O A:VAL126 4.6 27.6 1.0 CG A:LEU174 4.6 13.9 1.0 C5 A:3UR401 4.6 18.1 1.0 C A:VAL126 4.7 26.5 1.0 N A:GLN127 4.9 24.3 1.0 F1 A:3UR401 4.9 28.1 1.0 CA A:GLN127 5.0 23.4 1.0

H.L.Wang, V.J.Cee, F.Chavez, B.A.Lanman, A.B.Reed, B.Wu, N.Guerrero, J.R.Lipford, C.Sastri, J.Winston, K.L.Andrews, X.Huang, M.R.Lee, C.Mohr, Y.Xu, Y.Zhou, A.S.Tasker. The Discovery of Novel 3-(Pyrazin-2-Yl)-1H-Indazoles As Potent Pan-Pim Kinase Inhibitors. Bioorg.Med.Chem.Lett. 2014.
ISSN: ESSN 1464-3405
PubMed: 25597005
DOI: 10.1016/J.BMCL.2014.12.068