Fluorine in PDB 6tnd: X-Ray Structure of MPS1 in Complex with Compound 79

All present enzymatic activity of X-Ray Structure of MPS1 in Complex with Compound 79:
2.7.12.1;

The structure of X-Ray Structure of MPS1 in Complex with Compound 79, PDB code: 6tnd was solved by S.J.Holton, V.K.Schulze, U.Klar, D.Kosemund, G.Siemeister, B.Bader, S.Prechtl, H.Briem, T.Marquardt, H.Schirok, R.Bohlmann, D.Nguyen, A.Fernandez-Montalvan, U.Boemer, U.Eberspaecher, M.Brands, F.Nussbaum, M.Koppitz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.91 / 2.58
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	71.130, 107.800, 112.896, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 24.9

The binding sites of Fluorine atom in the X-Ray Structure of MPS1 in Complex with Compound 79 (pdb code 6tnd). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 5 binding sites of Fluorine where determined in the X-Ray Structure of MPS1 in Complex with Compound 79, PDB code: 6tnd:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5;

Fluorine binding site 1 out of 5 in the X-Ray Structure of MPS1 in Complex with Compound 79


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Structure of MPS1 in Complex with Compound 79 within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:72.3 occ:1.00 F36 A:8RH901 0.0 72.3 1.0 C20 A:8RH901 1.3 72.8 1.0 C21 A:8RH901 2.4 68.1 1.0 C22 A:8RH901 2.4 67.7 1.0 O37 A:8RH901 2.8 69.4 1.0 F35 A:8RH901 2.8 62.0 1.0 CE A:MET671 3.2 83.6 1.0 C30 A:8RH901 3.2 45.9 1.0 O A:GLN672 3.5 71.3 1.0 CB A:MET671 3.6 78.0 1.0 N A:GLN672 3.6 82.2 1.0 C19 A:8RH901 3.6 62.7 1.0 C A:GLN672 3.6 75.1 1.0 CA A:GLY532 3.6 55.4 1.0 C24 A:8RH901 3.6 61.5 1.0 N A:PRO673 4.1 69.7 1.0 CA A:GLN672 4.1 81.3 1.0 C A:MET671 4.1 82.9 1.0 CG2 A:VAL539 4.1 51.0 1.0 C23 A:8RH901 4.1 55.9 1.0 C38 A:8RH901 4.2 71.2 1.0 CG A:MET671 4.3 75.6 1.0 CA A:MET671 4.3 81.9 1.0 N A:SER533 4.4 65.9 1.0 C A:GLY532 4.4 59.4 1.0 C25 A:8RH901 4.5 46.1 1.0 SD A:MET671 4.6 84.6 1.0 N A:GLY532 4.6 56.1 1.0 CA A:PRO673 4.7 64.8 1.0 CD A:PRO673 4.7 67.2 1.0 C26 A:8RH901 4.7 48.6 1.0 O18 A:8RH901 4.7 57.9 1.0 CB A:VAL539 4.9 50.8 1.0 O A:MET671 4.9 75.5 1.0 O A:SER533 5.0 73.0 1.0

Fluorine binding site 2 out of 5 in the X-Ray Structure of MPS1 in Complex with Compound 79


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Structure of MPS1 in Complex with Compound 79 within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:62.0 occ:1.00 F35 A:8RH901 0.0 62.0 1.0 C21 A:8RH901 1.3 68.1 1.0 C19 A:8RH901 2.3 62.7 1.0 C20 A:8RH901 2.4 72.8 1.0 O18 A:8RH901 2.7 57.9 1.0 F36 A:8RH901 2.8 72.3 1.0 C1 A:8RH901 3.1 54.0 1.0 N5 A:8RH901 3.2 50.4 1.0 O A:ILE531 3.3 52.7 1.0 CA A:GLY532 3.5 55.4 1.0 C A:ILE531 3.5 55.2 1.0 N A:GLY532 3.6 56.1 1.0 C23 A:8RH901 3.6 55.9 1.0 C22 A:8RH901 3.7 67.7 1.0 CG1 A:ILE531 4.0 51.6 1.0 C24 A:8RH901 4.1 61.5 1.0 C3 A:8RH901 4.1 54.5 1.0 C26 A:8RH901 4.2 48.6 1.0 N6 A:8RH901 4.2 52.3 1.0 CB A:ILE531 4.3 53.8 1.0 C30 A:8RH901 4.4 45.9 1.0 CA A:PRO673 4.4 64.8 1.0 CD1 A:ILE531 4.5 53.1 1.0 O A:HOH1026 4.5 55.8 1.0 CA A:ILE531 4.5 55.6 1.0 CB A:VAL539 4.5 50.8 1.0 O A:GLN672 4.6 71.3 1.0 N A:PRO673 4.6 69.7 1.0 CG2 A:VAL539 4.7 51.0 1.0 CB A:PRO673 4.7 64.3 1.0 CG1 A:VAL539 4.7 51.1 1.0 O37 A:8RH901 4.8 69.4 1.0 C25 A:8RH901 4.8 46.1 1.0 C A:GLN672 4.8 75.1 1.0 C A:GLY532 4.9 59.4 1.0

Fluorine binding site 3 out of 5 in the X-Ray Structure of MPS1 in Complex with Compound 79


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of X-Ray Structure of MPS1 in Complex with Compound 79 within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:68.3 occ:1.00 F16 A:8RH901 0.0 68.3 1.0 C13 A:8RH901 1.3 67.1 1.0 F14 A:8RH901 2.1 69.5 1.0 F15 A:8RH901 2.2 63.9 1.0 C12 A:8RH901 2.4 67.3 1.0 C11 A:8RH901 2.5 67.8 1.0 NE2 A:GLN541 3.1 54.8 1.0 SG A:CYS604 3.3 52.2 1.0 CD A:GLN541 3.4 50.3 1.0 CB A:GLN541 3.5 51.7 1.0 CG A:GLN541 3.7 52.8 1.0 N10 A:8RH901 3.7 61.6 1.0 CD1 A:ILE531 3.8 53.1 1.0 CG2 A:ILE531 3.9 53.9 1.0 OE1 A:GLN541 3.9 50.7 1.0 O A:GLY605 4.2 56.6 1.0 C2 A:8RH901 4.3 55.5 1.0 NZ A:LYS529 4.4 78.6 1.0 CA A:GLN541 4.7 51.6 1.0 CB A:ILE531 4.7 53.8 1.0 C4 A:8RH901 4.7 51.9 1.0 N7 A:8RH901 4.8 50.3 1.0 CG1 A:ILE531 4.8 51.6 1.0

Fluorine binding site 4 out of 5 in the X-Ray Structure of MPS1 in Complex with Compound 79


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of X-Ray Structure of MPS1 in Complex with Compound 79 within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:63.9 occ:1.00 F15 A:8RH901 0.0 63.9 1.0 C13 A:8RH901 1.3 67.1 1.0 C12 A:8RH901 2.1 67.3 1.0 F16 A:8RH901 2.2 68.3 1.0 F14 A:8RH901 2.3 69.5 1.0 NZ A:LYS529 2.9 78.6 1.0 C11 A:8RH901 3.4 67.8 1.0 CG2 A:ILE531 3.5 53.9 1.0 N10 A:8RH901 4.2 61.6 1.0 NE2 A:GLN541 4.2 54.8 1.0 OE1 A:GLN541 4.3 50.7 1.0 CD A:GLN541 4.3 50.3 1.0 CE A:LYS529 4.4 76.5 1.0 CB A:ILE531 4.4 53.8 1.0 CD1 A:ILE531 4.7 53.1 1.0 CB A:GLN541 4.8 51.7 1.0 C2 A:8RH901 4.8 55.5 1.0

Fluorine binding site 5 out of 5 in the X-Ray Structure of MPS1 in Complex with Compound 79


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of X-Ray Structure of MPS1 in Complex with Compound 79 within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:69.5 occ:1.00 F14 A:8RH901 0.0 69.5 1.0 C13 A:8RH901 1.3 67.1 1.0 F16 A:8RH901 2.1 68.3 1.0 C12 A:8RH901 2.2 67.3 1.0 F15 A:8RH901 2.3 63.9 1.0 C11 A:8RH901 2.8 67.8 1.0 NE2 A:GLN541 3.1 54.8 1.0 O A:ASN606 3.6 60.9 1.0 O A:GLY605 3.7 56.6 1.0 CD A:GLN541 3.9 50.3 1.0 N10 A:8RH901 4.1 61.6 1.0 OE1 A:GLN541 4.3 50.7 1.0 SG A:CYS604 4.3 52.2 1.0 C A:ASN606 4.4 58.9 1.0 NZ A:LYS529 4.4 78.6 1.0 C A:GLY605 4.8 54.0 1.0 CG A:GLN541 4.8 52.8 1.0 CA A:ASN606 4.9 63.6 1.0

V.K.Schulze, U.Klar, D.Kosemund, A.M.Wengner, G.Siemeister, D.Stockigt, R.Neuhaus, P.Lienau, B.Bader, S.Prechtl, S.J.Holton, H.Briem, T.Marquardt, H.Schirok, R.Jautelat, R.Bohlmann, D.Nguyen, A.E.Fernandez-Montalvan, U.Bomer, U.Eberspaecher, M.Bruning, O.Dohr, M.Raschke, B.Kreft, D.Mumberg, K.Ziegelbauer, M.Brands, F.Von Nussbaum, M.Koppitz. Treating Cancer By Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, Bay 1161909 and Bay 1217389, Targeting MPS1 Kinase. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32338514
DOI: 10.1021/ACS.JMEDCHEM.9B02035