Fluorine in PDB 6jvh: Crystal Structure of Human MTH1 in Complex with Compound MI0320

All present enzymatic activity of Crystal Structure of Human MTH1 in Complex with Compound MI0320:
3.6.1.55; 3.6.1.56;

The structure of Crystal Structure of Human MTH1 in Complex with Compound MI0320, PDB code: 6jvh was solved by C.Peng, Y.S.Cheng, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.76 / 2.04
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.314, 67.069, 80.160, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 26

The binding sites of Fluorine atom in the Crystal Structure of Human MTH1 in Complex with Compound MI0320 (pdb code 6jvh). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human MTH1 in Complex with Compound MI0320, PDB code: 6jvh:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human MTH1 in Complex with Compound MI0320


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 MTH1 in Complex with Compound MI0320 within 5.0Å range: probe atom residue distance (Å) B Occ A:F200 b:16.0 occ:1.00 FAK A:95L200 0.0 16.0 1.0 CAJ A:95L200 1.3 16.4 1.0 CAP A:95L200 2.3 13.0 1.0 CAI A:95L200 2.3 12.9 1.0 CE1 A:PHE27 3.2 28.8 1.0 SD A:MET81 3.4 14.7 1.0 CAO A:95L200 3.5 14.3 1.0 CAH A:95L200 3.6 18.8 1.0 CE A:MET81 3.7 17.4 1.0 CZ2 A:TRP117 3.8 15.3 1.0 CD1 A:PHE27 3.8 23.7 1.0 CZ A:PHE74 3.9 18.8 1.0 CE2 A:PHE74 3.9 16.9 1.0 CH2 A:TRP117 4.0 16.1 1.0 CAN A:95L200 4.1 9.7 1.0 CE2 A:TRP117 4.2 16.1 1.0 CZ A:PHE27 4.3 34.1 1.0 CZ3 A:TRP117 4.6 12.2 1.0 CAG A:95L200 4.8 13.4 1.0 NE1 A:TRP117 4.8 9.8 1.0 CD2 A:TRP117 4.9 11.0 1.0 NAE A:95L200 4.9 13.1 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human MTH1 in Complex with Compound MI0320


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 MTH1 in Complex with Compound MI0320 within 5.0Å range: probe atom residue distance (Å) B Occ B:F200 b:23.2 occ:1.00 FAK B:95L200 0.0 23.2 1.0 CAJ B:95L200 1.4 15.8 1.0 CAP B:95L200 2.3 17.0 1.0 CAI B:95L200 2.4 14.9 1.0 CE2 B:PHE27 3.0 44.5 1.0 SD B:MET81 3.2 21.1 1.0 CE B:MET81 3.5 20.3 1.0 CAO B:95L200 3.6 17.5 1.0 CAH B:95L200 3.7 20.9 1.0 CZ B:PHE74 3.7 24.0 1.0 CD2 B:PHE27 3.7 43.0 1.0 CE2 B:PHE74 3.7 30.9 1.0 CZ2 B:TRP117 3.9 23.6 1.0 CZ B:PHE27 3.9 41.3 1.0 CH2 B:TRP117 4.1 26.7 1.0 CAN B:95L200 4.1 17.6 1.0 CE2 B:TRP117 4.4 19.0 1.0 CZ3 B:TRP117 4.6 29.1 1.0 CD2 B:PHE72 4.7 18.2 1.0 CAG B:95L200 4.8 15.1 1.0 CD2 B:TRP117 5.0 15.7 1.0 CE1 B:PHE74 5.0 29.2 1.0 NE1 B:TRP117 5.0 18.5 1.0 CG B:MET81 5.0 17.2 1.0

C.Peng, Y.S.Cheng. Crystal Structure of Human MTH1 in Complex with Compound MI0320 To Be Published.