Fluorine in PDB 5hor: Crystal Structure of C-Met-M1250T in Complex with SAR125844.

All present enzymatic activity of Crystal Structure of C-Met-M1250T in Complex with SAR125844.:
2.7.10.1;

The structure of Crystal Structure of C-Met-M1250T in Complex with SAR125844., PDB code: 5hor was solved by F.Vallee, J.Houtmann, J.-P.Marquette, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.10 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	43.020, 46.990, 156.620, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Fluorine atom in the Crystal Structure of C-Met-M1250T in Complex with SAR125844. (pdb code 5hor). 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 Crystal Structure of C-Met-M1250T in Complex with SAR125844., PDB code: 5hor:

Fluorine binding site 1 out of 1 in the Crystal Structure of C-Met-M1250T in Complex with SAR125844.


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 C-Met-M1250T in Complex with SAR125844. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1401 b:76.9 occ:1.00 F17 A:63K1401 0.0 76.9 1.0 C8 A:63K1401 1.3 76.5 1.0 C9 A:63K1401 2.3 76.1 1.0 C7 A:63K1401 2.4 76.0 1.0 OD1 A:ASP1164 3.2 27.5 1.0 C10 A:63K1401 3.6 75.3 1.0 C6 A:63K1401 3.6 75.1 1.0 OD1 A:ASN1167 3.6 26.0 1.0 C5 A:63K1401 4.1 74.7 1.0 CG A:ASP1164 4.1 23.3 1.0 CB A:ASP1164 4.7 22.9 1.0 O A:HOH1520 4.8 34.5 1.0 CG A:ASN1167 4.9 23.9 1.0 OD2 A:ASP1164 4.9 21.2 1.0

A.Ugolini, M.Kenigsberg, A.Rak, F.Vallee, J.Houtmann, M.Lowinski, C.Capdevila, J.Khider, E.Albert, N.Martinet, C.Nemecek, S.Grapinet, E.Bacque, M.Roesner, C.Delaisi, L.Calvet, F.Bonche, D.Semiond, C.Egile, H.Goulaouic, L.Schio. Discovery and Pharmacokinetic and Pharmacological Properties of the Potent and Selective Met Kinase Inhibitor 1-{6-[6-(4-Fluorophenyl)-[1,2,4]Triazolo[4, 3-B]Pyridazin-3-Ylsulfanyl]Benzothiazol-2-Yl}-3-(2-Morpholin -4-Ylethyl)Urea (SAR125844). J.Med.Chem. V. 59 7066 2016.
ISSN: ISSN 0022-2623
PubMed: 27355974
DOI: 10.1021/ACS.JMEDCHEM.6B00280