Fluorine in PDB 4r7h: Crystal Structure of Fms Kinase Domain with A Small Molecular Inhibitor, PLX3397

All present enzymatic activity of Crystal Structure of Fms Kinase Domain with A Small Molecular Inhibitor, PLX3397:
2.7.10.1;

The structure of Crystal Structure of Fms Kinase Domain with A Small Molecular Inhibitor, PLX3397, PDB code: 4r7h was solved by Y.Zhang, K.Zhang, C.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.62 / 2.80
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	63.984, 63.984, 185.041, 90.00, 90.00, 90.00
R / Rfree (%)	22.1 / 24.8

The structure of Crystal Structure of Fms Kinase Domain with A Small Molecular Inhibitor, PLX3397 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Fms Kinase Domain with A Small Molecular Inhibitor, PLX3397 (pdb code 4r7h). 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 Fms Kinase Domain with A Small Molecular Inhibitor, PLX3397, PDB code: 4r7h:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Fms Kinase Domain with A Small Molecular Inhibitor, PLX3397


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 Fms Kinase Domain with A Small Molecular Inhibitor, PLX3397 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:38.2 occ:1.00 F41 A:P311001 0.0 38.2 1.0 C40 A:P311001 1.4 36.5 1.0 F43 A:P311001 2.1 37.0 1.0 F42 A:P311001 2.2 40.3 1.0 C35 A:P311001 2.4 34.8 1.0 C36 A:P311001 2.9 35.3 1.0 CA A:GLU633 3.0 36.5 1.0 CG A:GLU633 3.3 34.8 1.0 CB A:GLU633 3.3 36.1 1.0 N34 A:P311001 3.4 34.3 1.0 CD1 A:ILE636 3.6 38.8 1.0 O A:GLU633 3.7 35.1 1.0 C A:GLU633 3.9 35.6 1.0 CB A:ILE636 4.0 36.8 1.0 N A:GLU633 4.0 37.8 1.0 CG2 A:ILE636 4.2 35.3 1.0 C38 A:P311001 4.2 33.9 1.0 CD A:GLU633 4.2 36.2 1.0 CG1 A:ILE636 4.4 38.1 1.0 O A:SER632 4.5 36.2 1.0 CG1 A:VAL548 4.5 42.2 1.0 CB A:TRP550 4.5 35.1 1.0 C32 A:P311001 4.6 33.9 1.0 CG A:TRP550 4.6 34.2 1.0 C A:SER632 4.6 37.3 1.0 CB A:VAL548 4.6 42.6 1.0 N A:TRP550 4.6 38.4 1.0 OE1 A:GLU633 4.7 37.7 1.0 O A:HOH1104 4.9 34.7 1.0 C29 A:P311001 4.9 32.6 1.0 CD2 A:TRP550 4.9 33.6 1.0 OE2 A:GLU633 4.9 36.6 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Fms Kinase Domain with A Small Molecular Inhibitor, PLX3397


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 Fms Kinase Domain with A Small Molecular Inhibitor, PLX3397 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:40.3 occ:1.00 F42 A:P311001 0.0 40.3 1.0 C40 A:P311001 1.4 36.5 1.0 F43 A:P311001 2.1 37.0 1.0 F41 A:P311001 2.2 38.2 1.0 C35 A:P311001 2.4 34.8 1.0 N34 A:P311001 2.6 34.3 1.0 O A:HOH1104 2.9 34.7 1.0 CG A:GLU633 3.5 34.8 1.0 C36 A:P311001 3.6 35.3 1.0 CD A:GLU633 3.7 36.2 1.0 OE1 A:GLU633 3.7 37.7 1.0 CB A:GLU633 3.7 36.1 1.0 N A:ARG549 3.8 41.2 1.0 C32 A:P311001 3.9 33.9 1.0 CA A:GLU633 4.2 36.5 1.0 CG1 A:VAL548 4.2 42.2 1.0 N A:TRP550 4.2 38.4 1.0 CB A:VAL548 4.3 42.6 1.0 OE2 A:GLU633 4.4 36.6 1.0 CA A:VAL548 4.5 43.2 1.0 CB A:ARG549 4.5 39.2 1.0 CA A:ARG549 4.6 39.9 1.0 C A:VAL548 4.6 42.4 1.0 CD1 A:TRP550 4.6 34.4 1.0 C38 A:P311001 4.7 33.9 1.0 CG A:TRP550 4.8 34.2 1.0 OD2 A:ASP796 4.8 34.0 1.0 C29 A:P311001 4.9 32.6 1.0 C A:ARG549 4.9 39.1 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Fms Kinase Domain with A Small Molecular Inhibitor, PLX3397


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 Fms Kinase Domain with A Small Molecular Inhibitor, PLX3397 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:37.0 occ:1.00 F43 A:P311001 0.0 37.0 1.0 C40 A:P311001 1.4 36.5 1.0 F41 A:P311001 2.1 38.2 1.0 F42 A:P311001 2.1 40.3 1.0 C35 A:P311001 2.4 34.8 1.0 N A:TRP550 2.7 38.4 1.0 CG A:TRP550 2.8 34.2 1.0 CB A:TRP550 2.9 35.1 1.0 CD1 A:TRP550 3.0 34.4 1.0 C36 A:P311001 3.2 35.3 1.0 CA A:TRP550 3.3 37.8 1.0 N34 A:P311001 3.3 34.3 1.0 CD2 A:TRP550 3.6 33.6 1.0 C A:ARG549 3.8 39.1 1.0 NE1 A:TRP550 3.8 32.5 1.0 N A:ARG549 3.9 41.2 1.0 O A:TRP550 4.0 40.7 1.0 C A:TRP550 4.1 40.4 1.0 CA A:ARG549 4.1 39.9 1.0 CE2 A:TRP550 4.1 33.3 1.0 CB A:ARG549 4.3 39.2 1.0 O A:HOH1104 4.3 34.7 1.0 CD1 A:ILE636 4.4 38.8 1.0 CE3 A:TRP550 4.4 34.1 1.0 C38 A:P311001 4.5 33.9 1.0 C32 A:P311001 4.5 33.9 1.0 CB A:VAL548 4.7 42.6 1.0 C A:VAL548 4.7 42.4 1.0 CG2 A:ILE636 4.9 35.3 1.0 O A:ARG549 4.9 38.8 1.0 CG A:GLU633 4.9 34.8 1.0

W.D.Tap, Z.A.Wainberg, S.P.Anthony, P.N.Ibrahim, C.Zhang, J.H.Healey, B.Chmielowski, A.P.Staddon, A.L.Cohn, G.I.Shapiro, V.L.Keedy, A.S.Singh, I.Puzanov, E.L.Kwak, A.J.Wagner, D.D.Von Hoff, G.J.Weiss, R.K.Ramanathan, J.Zhang, G.Habets, Y.Zhang, E.A.Burton, G.Visor, L.Sanftner, P.Severson, H.Nguyen, M.J.Kim, A.Marimuthu, G.Tsang, R.Shellooe, C.Gee, B.L.West, P.Hirth, K.Nolop, M.Van De Rijn, H.H.Hsu, C.Peterfy, P.S.Lin, S.Tong-Starksen, G.Bollag. Structure-Guided Blockade of CSF1R Kinase in Tenosynovial Giant-Cell Tumor. N Engl J Med V. 373 428 2015.
PubMed: 26222558
DOI: 10.1056/NEJMOA1411366