Fluorine in PDB 6tnb: X-Ray Structure of MPS1 in Complex with Compound 41

All present enzymatic activity of X-Ray Structure of MPS1 in Complex with Compound 41:
2.7.12.1;

The structure of X-Ray Structure of MPS1 in Complex with Compound 41, PDB code: 6tnb 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)	35.15 / 2.65
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	106.926, 111.665, 71.597, 90.00, 90.00, 90.00
R / Rfree (%)	21.2 / 26.2

The structure of X-Ray Structure of MPS1 in Complex with Compound 41 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the X-Ray Structure of MPS1 in Complex with Compound 41 (pdb code 6tnb). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the X-Ray Structure of MPS1 in Complex with Compound 41, PDB code: 6tnb:

Fluorine binding site 1 out of 1 in the X-Ray Structure of MPS1 in Complex with Compound 41


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 41 within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:57.0 occ:1.00 F40 A:8QW901 0.0 57.0 1.0 C36 A:8QW901 1.3 52.5 1.0 C34 A:8QW901 2.3 51.5 1.0 C38 A:8QW901 2.4 47.4 1.0 CD1 A:ILE598 3.4 57.0 1.0 CG A:TYR568 3.5 66.6 1.0 CB A:TYR568 3.5 62.0 1.0 CD1 A:ILE572 3.5 65.9 1.0 C35 A:8QW901 3.6 52.3 1.0 C37 A:8QW901 3.7 48.9 1.0 CD1 A:TYR568 3.7 62.5 1.0 CG2 A:VAL555 3.9 60.0 1.0 CA A:TYR568 4.0 59.0 1.0 CD2 A:TYR568 4.0 64.0 1.0 C26 A:8QW901 4.1 52.5 1.0 CG1 A:ILE572 4.3 64.9 1.0 CE1 A:TYR568 4.4 62.6 1.0 CG2 A:ILE598 4.5 61.3 1.0 CB A:VAL555 4.5 64.3 1.0 SD A:MET600 4.5 57.6 1.0 O A:TYR568 4.6 60.8 1.0 CG1 A:ILE598 4.6 55.4 1.0 C A:TYR568 4.6 57.7 1.0 CG1 A:VAL555 4.7 62.8 1.0 CB A:ILE598 4.7 57.5 1.0 CE2 A:TYR568 4.7 64.9 1.0 CZ A:TYR568 4.9 63.1 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