Fluorine in PDB 5ap7: Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.

All present enzymatic activity of Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.:
2.7.12.1;

The structure of Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance., PDB code: 5ap7 was solved by M.D.Gurden, I.M.Westwood, A.Faisal, S.Naud, K.M.Cheung, C.Mcandrew, A.Wood, J.Schmitt, K.Boxall, G.Mak, P.Workman, R.Burke, S.Hoelder, J.Blagg, R.Van Montfort, S.Linardopoulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.66 / 2.45
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	70.720, 111.970, 116.160, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 23.43

The binding sites of Fluorine atom in the Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. (pdb code 5ap7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance., PDB code: 5ap7:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1795 b:74.2 occ:1.00 F38 A:SVE1795 0.0 74.2 1.0 C36 A:SVE1795 1.3 73.6 1.0 F37 A:SVE1795 2.1 76.8 1.0 F39 A:SVE1795 2.1 70.0 1.0 O25 A:SVE1795 2.2 74.5 1.0 OE1 A:GLN541 2.9 75.8 1.0 NE1 A:TRP604 2.9 58.4 1.0 C20 A:SVE1795 3.2 70.5 1.0 CG2 A:ILE531 3.4 71.0 1.0 CE2 A:TRP604 3.5 60.2 1.0 CZ2 A:TRP604 3.5 60.8 1.0 CD1 A:ILE531 3.6 59.9 1.0 N18 A:SVE1795 3.7 60.9 1.0 C19 A:SVE1795 3.9 65.5 1.0 CD A:GLN541 3.9 82.8 1.0 CB A:ILE531 4.0 68.7 1.0 CD1 A:TRP604 4.0 57.3 1.0 O A:GLY605 4.0 57.0 1.0 C21 A:SVE1795 4.2 69.9 1.0 CG A:GLN541 4.3 69.1 1.0 CG1 A:ILE531 4.3 65.1 1.0 CE A:LYS529 4.5 95.6 1.0 CB A:GLN541 4.5 56.8 1.0 C16 A:SVE1795 4.7 57.7 1.0 NZ A:LYS529 4.7 0.1 1.0 CD2 A:TRP604 4.7 55.5 1.0 CH2 A:TRP604 4.8 61.5 1.0 O A:HOH2002 4.9 74.8 1.0 O A:ASN606 4.9 64.2 1.0 CG A:TRP604 5.0 54.5 1.0

Fluorine binding site 2 out of 3 in the Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1795 b:76.8 occ:1.00 F37 A:SVE1795 0.0 76.8 1.0 C36 A:SVE1795 1.3 73.6 1.0 F38 A:SVE1795 2.1 74.2 1.0 F39 A:SVE1795 2.1 70.0 1.0 O25 A:SVE1795 2.1 74.5 1.0 C20 A:SVE1795 3.3 70.5 1.0 CZ2 A:TRP604 3.6 60.8 1.0 OE1 A:GLN541 3.7 75.8 1.0 O A:ASN606 3.7 64.2 1.0 C21 A:SVE1795 3.7 69.9 1.0 O A:HOH2002 3.9 74.8 1.0 NZ A:LYS529 4.0 0.1 1.0 CE2 A:TRP604 4.3 60.2 1.0 NE1 A:TRP604 4.3 58.4 1.0 CE A:LYS529 4.4 95.6 1.0 O A:GLY605 4.5 57.0 1.0 C A:ASN606 4.5 62.0 1.0 C19 A:SVE1795 4.5 65.5 1.0 CH2 A:TRP604 4.5 61.5 1.0 CA A:ASN606 4.7 59.1 1.0 CG2 A:ILE531 4.8 71.0 1.0 N18 A:SVE1795 4.8 60.9 1.0 CD A:GLN541 4.9 82.8 1.0

Fluorine binding site 3 out of 3 in the Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1795 b:70.0 occ:1.00 F39 A:SVE1795 0.0 70.0 1.0 C36 A:SVE1795 1.3 73.6 1.0 F37 A:SVE1795 2.1 76.8 1.0 F38 A:SVE1795 2.1 74.2 1.0 O25 A:SVE1795 2.3 74.5 1.0 C20 A:SVE1795 2.7 70.5 1.0 C21 A:SVE1795 3.0 69.9 1.0 CG2 A:ILE531 3.2 71.0 1.0 CB A:ILE531 3.6 68.7 1.0 C19 A:SVE1795 3.8 65.5 1.0 NZ A:LYS529 3.9 0.1 1.0 CE A:LYS529 4.1 95.6 1.0 C22 A:SVE1795 4.2 71.8 1.0 OE1 A:GLN541 4.2 75.8 1.0 N18 A:SVE1795 4.3 60.9 1.0 CD1 A:ILE531 4.5 59.9 1.0 CG1 A:ILE531 4.6 65.1 1.0 CA A:ILE531 4.7 68.0 1.0 O A:ASN606 4.8 64.2 1.0 C24 A:SVE1795 4.8 64.3 1.0 C23 A:SVE1795 5.0 67.4 1.0 C26 A:SVE1795 5.0 79.4 1.0 NE1 A:TRP604 5.0 58.4 1.0

M.D.Gurden, I.M.Westwood, A.Faisal, S.Naud, K.J.Cheung, C.Mcandrew, A.Wood, J.Schmitt, K.Boxall, G.Mak, P.Workman, R.Burke, S.Hoelder, J.Blagg, R.L.M.Van Montfort, S.Linardopoulos. Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. Cancer Res. V. 75 3340 2015.
ISSN: ISSN 0008-5472
PubMed: 26202014
DOI: 10.1158/0008-5472.CAN-14-3272