Fluorine in PDB 5ntt: Crystal Structure of Human MPS1 (Ttk) C604Y Mutant in Complex with Nms-P715

All present enzymatic activity of Crystal Structure of Human MPS1 (Ttk) C604Y Mutant in Complex with Nms-P715:
2.7.12.1;

The structure of Crystal Structure of Human MPS1 (Ttk) C604Y Mutant in Complex with Nms-P715, PDB code: 5ntt was solved by Y.Hiruma, R.P.Joosten, A.Perrakis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.65 / 2.75
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	70.672, 112.010, 116.126, 90.00, 90.00, 90.00
R / Rfree (%)	19.9 / 23

The binding sites of Fluorine atom in the Crystal Structure of Human MPS1 (Ttk) C604Y Mutant in Complex with Nms-P715 (pdb code 5ntt). 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 Human MPS1 (Ttk) C604Y Mutant in Complex with Nms-P715, PDB code: 5ntt:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Human MPS1 (Ttk) C604Y Mutant in Complex with Nms-P715


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 Human MPS1 (Ttk) C604Y Mutant in Complex with Nms-P715 within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:94.7 occ:1.00 F37 A:SVE801 0.0 94.7 1.0 C36 A:SVE801 1.3 95.0 1.0 F39 A:SVE801 2.1 97.0 1.0 F38 A:SVE801 2.1 98.4 1.0 O25 A:SVE801 2.2 91.3 1.0 C20 A:SVE801 2.8 89.7 1.0 C21 A:SVE801 2.9 92.2 1.0 CG2 A:ILE531 3.3 71.8 1.0 CB A:ILE531 3.5 69.3 1.0 CE A:LYS529 3.7 68.4 1.0 C19 A:SVE801 4.0 85.5 1.0 C22 A:SVE801 4.2 92.2 1.0 NZ A:LYS529 4.3 71.0 1.0 CA A:ILE531 4.5 70.9 1.0 CD1 A:ILE531 4.6 64.7 1.0 CG1 A:ILE531 4.6 66.2 1.0 N18 A:SVE801 4.6 80.8 1.0 N27 A:SVE801 4.7 99.5 1.0 CD A:LYS529 4.9 67.8 1.0 OH A:TYR604 4.9 54.3 1.0 C26 A:SVE801 5.0 96.8 1.0 O A:ASN606 5.0 56.5 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Human MPS1 (Ttk) C604Y Mutant in Complex with Nms-P715


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 Human MPS1 (Ttk) C604Y Mutant in Complex with Nms-P715 within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:98.4 occ:1.00 F38 A:SVE801 0.0 98.4 1.0 C36 A:SVE801 1.3 95.0 1.0 F39 A:SVE801 2.1 97.0 1.0 F37 A:SVE801 2.1 94.7 1.0 O25 A:SVE801 2.2 91.3 1.0 C20 A:SVE801 2.9 89.7 1.0 C21 A:SVE801 3.1 92.2 1.0 O A:ASN606 3.4 56.5 1.0 OH A:TYR604 3.6 54.3 1.0 OD1 A:ASN606 4.0 59.0 1.0 C A:ASN606 4.2 55.5 1.0 C19 A:SVE801 4.2 85.5 1.0 NZ A:LYS529 4.4 71.0 1.0 C22 A:SVE801 4.4 92.2 1.0 CE A:LYS529 4.5 68.4 1.0 CA A:ASN606 4.5 55.4 1.0 CG A:ASN606 4.6 58.2 1.0 CZ A:TYR604 4.6 52.6 1.0 N18 A:SVE801 4.8 80.8 1.0 CE1 A:TYR604 4.9 52.2 1.0 N27 A:SVE801 4.9 99.5 1.0 O A:GLY605 4.9 54.1 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Human MPS1 (Ttk) C604Y Mutant in Complex with Nms-P715


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 Human MPS1 (Ttk) C604Y Mutant in Complex with Nms-P715 within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:97.0 occ:1.00 F39 A:SVE801 0.0 97.0 1.0 C36 A:SVE801 1.3 95.0 1.0 F38 A:SVE801 2.1 98.4 1.0 F37 A:SVE801 2.1 94.7 1.0 O25 A:SVE801 2.2 91.3 1.0 OH A:TYR604 3.1 54.3 1.0 CE A:LYS529 3.4 68.4 1.0 CG2 A:ILE531 3.5 71.8 1.0 C20 A:SVE801 3.5 89.7 1.0 NE2 A:GLN541 3.5 57.2 1.0 CE1 A:TYR604 3.7 52.2 1.0 CZ A:TYR604 3.8 52.6 1.0 NZ A:LYS529 3.9 71.0 1.0 CD A:GLN541 3.9 57.2 1.0 C21 A:SVE801 4.2 92.2 1.0 CB A:ILE531 4.3 69.3 1.0 CD1 A:ILE531 4.3 64.7 1.0 OE1 A:GLN541 4.4 58.9 1.0 CG A:GLN541 4.5 55.1 1.0 C19 A:SVE801 4.5 85.5 1.0 N18 A:SVE801 4.5 80.8 1.0 CB A:GLN541 4.6 54.6 1.0 CD A:LYS529 4.7 67.8 1.0 OD1 A:ASN606 4.9 59.0 1.0 CG1 A:ILE531 4.9 66.2 1.0 CD1 A:TYR604 4.9 51.6 1.0

Y.Hiruma, A.Koch, N.Hazraty, F.Tsakou, R.H.Medema, R.P.Joosten, A.Perrakis. Understanding Inhibitor Resistance in MPS1 Kinase Through Novel Biophysical Assays and Structures. J. Biol. Chem. V. 292 14496 2017.
ISSN: ESSN 1083-351X
PubMed: 28726638
DOI: 10.1074/JBC.M117.783555