Fluorine in PDB 4hvs: Crystal Structure of Kit Kinase Domain with A Small Molecule Inhibitor, PLX647

All present enzymatic activity of Crystal Structure of Kit Kinase Domain with A Small Molecule Inhibitor, PLX647:
2.7.10.1;

The structure of Crystal Structure of Kit Kinase Domain with A Small Molecule Inhibitor, PLX647, PDB code: 4hvs was solved by Y.Zhang, C.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.70 / 1.90
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	110.735, 81.863, 50.055, 90.00, 107.81, 90.00
R / Rfree (%)	19.9 / 22.7

The binding sites of Fluorine atom in the Crystal Structure of Kit Kinase Domain with A Small Molecule Inhibitor, PLX647 (pdb code 4hvs). 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 Kit Kinase Domain with A Small Molecule Inhibitor, PLX647, PDB code: 4hvs:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Kit Kinase Domain with A Small Molecule Inhibitor, PLX647


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 Kit Kinase Domain with A Small Molecule Inhibitor, PLX647 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:25.0 occ:1.00 F43 A:6471001 0.0 25.0 1.0 C42 A:6471001 1.4 22.1 1.0 F45 A:6471001 2.1 26.1 1.0 F44 A:6471001 2.2 25.0 1.0 C37 A:6471001 2.4 20.9 1.0 O A:ILE808 3.1 21.3 1.0 C35 A:6471001 3.2 23.0 1.0 CG2 A:ILE808 3.2 19.3 1.0 CB A:ILE808 3.2 18.3 1.0 C A:ILE808 3.3 22.1 1.0 CG2 A:ILE653 3.4 22.7 1.0 C38 A:6471001 3.4 23.0 1.0 CB A:ILE653 3.4 21.8 1.0 N A:CYS809 3.8 22.3 1.0 CA A:ILE808 3.9 21.0 1.0 CA A:ILE653 4.1 23.7 1.0 CA A:CYS809 4.2 21.8 1.0 CD2 A:LEU783 4.3 26.7 1.0 C33 A:6471001 4.5 23.3 1.0 N A:VAL654 4.5 22.3 1.0 N A:ILE808 4.6 20.6 1.0 CG1 A:ILE808 4.6 19.3 1.0 CD1 A:LEU783 4.6 24.7 1.0 C40 A:6471001 4.6 20.7 1.0 CG1 A:ILE653 4.7 21.9 1.0 CD2 A:HIS790 4.7 19.1 1.0 CD1 A:ILE653 4.8 23.8 1.0 C A:ILE653 4.9 22.3 1.0 CD1 A:ILE808 4.9 22.8 1.0 C A:CYS809 5.0 22.2 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Kit Kinase Domain with A Small Molecule Inhibitor, PLX647


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 Kit Kinase Domain with A Small Molecule Inhibitor, PLX647 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:25.0 occ:1.00 F44 A:6471001 0.0 25.0 1.0 C42 A:6471001 1.3 22.1 1.0 F45 A:6471001 2.1 26.1 1.0 F43 A:6471001 2.2 25.0 1.0 C37 A:6471001 2.3 20.9 1.0 C35 A:6471001 2.8 23.0 1.0 C38 A:6471001 3.4 23.0 1.0 CZ3 A:TRP557 3.6 24.5 1.0 CB A:ILE653 3.7 21.8 1.0 CD1 A:ILE653 3.7 23.8 1.0 CD1 A:LEU647 3.7 28.4 1.0 CG2 A:ILE653 3.7 22.7 1.0 CD1 A:LEU783 3.8 24.7 1.0 C33 A:6471001 4.1 23.3 1.0 CG1 A:ILE653 4.2 21.9 1.0 CH2 A:TRP557 4.4 22.6 1.0 C40 A:6471001 4.6 20.7 1.0 CD2 A:LEU783 4.6 26.7 1.0 CE3 A:TRP557 4.6 24.1 1.0 O A:ILE808 4.7 21.3 1.0 CG A:LEU783 4.8 34.8 1.0 CD2 A:LEU644 4.8 26.0 1.0 C32 A:6471001 4.8 23.3 1.0 O A:VAL654 4.9 22.5 1.0 CA A:ILE653 4.9 23.7 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Kit Kinase Domain with A Small Molecule Inhibitor, PLX647


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 Kit Kinase Domain with A Small Molecule Inhibitor, PLX647 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:26.1 occ:1.00 F45 A:6471001 0.0 26.1 1.0 C42 A:6471001 1.3 22.1 1.0 F43 A:6471001 2.1 25.0 1.0 F44 A:6471001 2.1 25.0 1.0 C37 A:6471001 2.4 20.9 1.0 C38 A:6471001 2.7 23.0 1.0 CD2 A:LEU783 3.4 26.7 1.0 CZ3 A:TRP557 3.4 24.5 1.0 C35 A:6471001 3.6 23.0 1.0 CD2 A:HIS790 3.7 19.1 1.0 CE3 A:TRP557 3.7 24.1 1.0 CD1 A:LEU783 3.8 24.7 1.0 CG A:LEU783 4.0 34.8 1.0 CG2 A:ILE808 4.0 19.3 1.0 C40 A:6471001 4.1 20.7 1.0 NE2 A:HIS790 4.3 19.4 1.0 CH2 A:TRP557 4.6 22.6 1.0 CD1 A:LEU647 4.7 28.4 1.0 CG A:HIS790 4.7 20.0 1.0 CB A:ILE808 4.7 18.3 1.0 C33 A:6471001 4.8 23.3 1.0 CG2 A:ILE653 4.8 22.7 1.0 C32 A:6471001 4.9 23.3 1.0 O A:ILE808 5.0 21.3 1.0 C A:ILE808 5.0 22.1 1.0

C.Zhang, P.N.Ibrahim, J.Zhang, E.A.Burton, G.Habets, Y.Zhang, B.Powell, B.L.West, B.Matusow, G.Tsang, R.Shellooe, H.Carias, H.Nguyen, A.Marimuthu, K.Y.Zhang, A.Oh, R.Bremer, C.R.Hurt, D.R.Artis, G.Wu, M.Nespi, W.Spevak, P.Lin, K.Nolop, P.Hirth, G.H.Tesch, G.Bollag. Design and Pharmacology of A Highly Specific Dual Fms and Kit Kinase Inhibitor. Proc.Natl.Acad.Sci.Usa V. 110 5689 2013.
ISSN: ISSN 0027-8424
PubMed: 23493555
DOI: 10.1073/PNAS.1219457110