Fluorine in PDB 3g0f: Kit Kinase Domain Mutant D816H in Complex with Sunitinib

All present enzymatic activity of Kit Kinase Domain Mutant D816H in Complex with Sunitinib:
2.7.10.1;

The structure of Kit Kinase Domain Mutant D816H in Complex with Sunitinib, PDB code: 3g0f was solved by K.S.Gajiwala, J.C.Wu, E.A.Lunney, G.D.Demetri, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.60
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	79.462, 101.783, 105.505, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Fluorine atom in the Kit Kinase Domain Mutant D816H in Complex with Sunitinib (pdb code 3g0f). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Kit Kinase Domain Mutant D816H in Complex with Sunitinib, PDB code: 3g0f:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Kit Kinase Domain Mutant D816H in Complex with Sunitinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Kit Kinase Domain Mutant D816H in Complex with Sunitinib within 5.0Å range: probe atom residue distance (Å) B Occ A:F9001 b:34.0 occ:1.00 F29 A:B499001 0.0 34.0 1.0 C15 A:B499001 1.3 31.8 1.0 C7 A:B499001 2.4 30.4 1.0 C5 A:B499001 2.4 28.3 1.0 CG2 A:VAL603 3.6 38.9 1.0 C17 A:B499001 3.6 28.8 1.0 C6 A:B499001 3.7 27.3 1.0 O A:ASP810 3.7 38.3 1.0 CD2 A:PHE811 3.8 45.0 1.0 SG A:CYS809 3.9 43.1 1.0 CA A:PHE811 3.9 44.2 1.0 CE2 A:PHE811 4.0 44.9 1.0 CG A:PHE811 4.0 44.2 1.0 C16 A:B499001 4.1 29.1 1.0 NZ A:LYS623 4.3 33.4 1.0 CZ A:PHE811 4.3 45.8 1.0 CD1 A:PHE811 4.3 44.5 1.0 CB A:VAL603 4.3 40.0 1.0 CG1 A:VAL603 4.4 39.2 1.0 CE1 A:PHE811 4.4 44.1 1.0 C A:ASP810 4.5 40.5 1.0 CB A:ALA814 4.5 48.7 1.0 CB A:PHE811 4.5 44.3 1.0 N A:PHE811 4.6 41.5 1.0 CE A:LYS623 4.6 34.9 1.0 C A:PHE811 4.7 45.0 1.0 O A:PHE811 5.0 45.8 1.0 C20 A:B499001 5.0 31.7 1.0

Fluorine binding site 2 out of 2 in the Kit Kinase Domain Mutant D816H in Complex with Sunitinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Kit Kinase Domain Mutant D816H in Complex with Sunitinib within 5.0Å range: probe atom residue distance (Å) B Occ B:F9001 b:40.6 occ:1.00 F29 B:B499001 0.0 40.6 1.0 C15 B:B499001 1.3 36.7 1.0 C7 B:B499001 2.4 36.4 1.0 C5 B:B499001 2.4 35.3 1.0 O B:ASP810 3.1 45.1 1.0 CG2 B:VAL603 3.4 43.2 1.0 CA B:PHE811 3.6 47.9 1.0 C17 B:B499001 3.6 35.2 1.0 C6 B:B499001 3.7 35.3 1.0 CG B:PHE811 3.7 46.0 1.0 SG B:CYS809 3.7 53.8 1.0 CD1 B:PHE811 3.8 46.3 1.0 CD2 B:PHE811 3.9 45.4 1.0 C B:ASP810 4.0 45.1 1.0 CE B:LYS623 4.1 47.8 1.0 CD B:LYS623 4.1 48.9 1.0 CE1 B:PHE811 4.1 46.4 1.0 C16 B:B499001 4.1 34.3 1.0 CE2 B:PHE811 4.2 44.3 1.0 N B:PHE811 4.2 45.7 1.0 CB B:PHE811 4.2 47.6 1.0 CZ B:PHE811 4.3 47.5 1.0 C B:PHE811 4.4 51.1 1.0 CB B:VAL603 4.5 44.3 1.0 O B:PHE811 4.6 53.0 1.0 CB B:ALA814 4.6 51.6 1.0 CG1 B:VAL603 4.7 44.0 1.0 NZ B:LYS623 4.9 49.4 1.0 C20 B:B499001 5.0 35.0 1.0

K.S.Gajiwala, J.C.Wu, J.Christensen, G.D.Deshmukh, W.Diehl, J.P.Dinitto, J.M.English, M.J.Greig, Y.A.He, S.L.Jacques, E.A.Lunney, M.Mctigue, D.Molina, T.Quenzer, P.A.Wells, X.Yu, Y.Zhang, A.Zou, M.R.Emmett, A.G.Marshall, H.M.Zhang, G.D.Demetri. Kit Kinase Mutants Show Unique Mechanisms of Drug Resistance to Imatinib and Sunitinib in Gastrointestinal Stromal Tumor Patients. Proc.Natl.Acad.Sci.Usa V. 106 1542 2009.
ISSN: ISSN 0027-8424
PubMed: 19164557
DOI: 10.1073/PNAS.0812413106