Fluorine in PDB 2x9e: Human MPS1 in Complex with Nms-P715

All present enzymatic activity of Human MPS1 in Complex with Nms-P715:
2.7.12.1;

The structure of Human MPS1 in Complex with Nms-P715, PDB code: 2x9e was solved by R.Colombo, M.Caldarelli, M.Mennecozzi, M.L.Giorgini, F.Sola, P.Cappella, C.Perrera, S.R.Depaolini, L.Rusconi, U.Cucchi, N.Avanzi, J.A.Bertrand, R.T.Bossi, E.Pesenti, A.Galvani, A.Isacchi, F.Colotta, D.Donati, J.Moll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.99 / 3.10
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	105.665, 113.362, 72.485, 90.00, 90.00, 90.00
R / Rfree (%)	21.5 / 30.6

The binding sites of Fluorine atom in the Human MPS1 in Complex with Nms-P715 (pdb code 2x9e). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Human MPS1 in Complex with Nms-P715, PDB code: 2x9e:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Human MPS1 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 Human MPS1 in Complex with Nms-P715 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1796 b:69.1 occ:1.00 F37 A:SVE1796 0.0 69.1 1.0 C36 A:SVE1796 1.4 69.7 1.0 F38 A:SVE1796 2.3 71.0 1.0 O25 A:SVE1796 2.3 69.3 1.0 F39 A:SVE1796 2.3 69.3 1.0 C20 A:SVE1796 3.1 69.5 1.0 C21 A:SVE1796 3.2 71.7 1.0 NZ A:LYS529 3.4 80.9 1.0 CE A:LYS529 3.5 78.8 1.0 NE2 A:GLN541 3.7 61.3 1.0 CD A:GLN541 4.1 61.5 1.0 OE1 A:GLN541 4.3 60.1 1.0 C19 A:SVE1796 4.3 68.1 1.0 CD1 A:ILE531 4.5 66.1 1.0 C22 A:SVE1796 4.5 76.1 1.0 CG1 A:ILE531 4.6 66.4 1.0 O A:GLY605 4.8 67.3 1.0 N18 A:SVE1796 4.8 64.6 1.0 O A:ASN606 4.8 66.5 1.0 CD A:LYS529 4.9 75.5 1.0 CB A:GLN541 4.9 62.2 1.0 SG A:CYS604 4.9 64.6 1.0 CG A:GLN541 5.0 62.4 1.0

Fluorine binding site 2 out of 3 in the Human MPS1 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 Human MPS1 in Complex with Nms-P715 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1796 b:71.0 occ:1.00 F38 A:SVE1796 0.0 71.0 1.0 C36 A:SVE1796 1.4 69.7 1.0 F39 A:SVE1796 2.2 69.3 1.0 F37 A:SVE1796 2.3 69.1 1.0 O25 A:SVE1796 2.3 69.3 1.0 C20 A:SVE1796 2.7 69.5 1.0 O A:ASN606 2.7 66.5 1.0 C21 A:SVE1796 3.1 71.7 1.0 O A:GLY605 3.1 67.3 1.0 C A:ASN606 3.5 65.7 1.0 C19 A:SVE1796 3.5 68.1 1.0 CA A:ASN606 3.8 66.8 1.0 N18 A:SVE1796 3.9 64.6 1.0 C A:GLY605 4.1 67.1 1.0 C22 A:SVE1796 4.2 76.1 1.0 N A:ASN606 4.4 67.9 1.0 N A:ILE607 4.6 64.0 1.0 C24 A:SVE1796 4.6 70.4 1.0 NE2 A:GLN541 4.7 61.3 1.0 C23 A:SVE1796 4.9 74.2 1.0 SG A:CYS604 4.9 64.6 1.0 O28 A:SVE1796 4.9 81.6 1.0 CA A:ILE607 4.9 63.8 1.0

Fluorine binding site 3 out of 3 in the Human MPS1 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 Human MPS1 in Complex with Nms-P715 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1796 b:69.3 occ:1.00 F39 A:SVE1796 0.0 69.3 1.0 C36 A:SVE1796 1.4 69.7 1.0 F38 A:SVE1796 2.2 71.0 1.0 F37 A:SVE1796 2.3 69.1 1.0 O25 A:SVE1796 2.3 69.3 1.0 NE2 A:GLN541 2.6 61.3 1.0 SG A:CYS604 3.0 64.6 1.0 O A:GLY605 3.1 67.3 1.0 C20 A:SVE1796 3.6 69.5 1.0 CD A:GLN541 3.6 61.5 1.0 N18 A:SVE1796 4.2 64.6 1.0 C A:GLY605 4.3 67.1 1.0 CG A:GLN541 4.3 62.4 1.0 OE1 A:GLN541 4.4 60.1 1.0 C19 A:SVE1796 4.4 68.1 1.0 C21 A:SVE1796 4.5 71.7 1.0 CB A:CYS604 4.7 63.2 1.0 O A:ASN606 4.7 66.5 1.0 CD1 A:ILE549 4.7 74.4 1.0 CB A:GLN541 4.8 62.2 1.0 CD1 A:ILE531 4.8 66.1 1.0 N A:GLY605 5.0 66.1 1.0 CA A:ASN606 5.0 66.8 1.0

R.Colombo, M.Caldarelli, M.Mennecozzi, M.L.Giorgini, F.Sola, P.Cappella, C.Perrera, S.R.Depaolini, L.Rusconi, U.Cucchi, N.Avanzi, J.A.Bertrand, R.T.Bossi, E.Pesenti, A.Galvani, A.Isacchi, F.Colotta, D.Donati, J.Moll. Targeting the Mitotic Checkpoint For Cancer Therapy with Nms-P715, An Inhibitor of MPS1 Kinase. Cancer Res. V. 70 10255 2010.
ISSN: ISSN 0008-5472
PubMed: 21159646
DOI: 10.1158/0008-5472.CAN-10-2101