Fluorine in PDB 5hni: Crystal Structure of Cmet Wt with Compound 3

All present enzymatic activity of Crystal Structure of Cmet Wt with Compound 3:
2.7.10.1;

The structure of Crystal Structure of Cmet Wt with Compound 3, PDB code: 5hni was solved by F.Vallee, J.Houtmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	77.70 / 1.71
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	42.853, 47.061, 81.985, 76.96, 76.96, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Fluorine atom in the Crystal Structure of Cmet Wt with Compound 3 (pdb code 5hni). 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 Cmet Wt with Compound 3, PDB code: 5hni:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Cmet Wt with Compound 3


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 Cmet Wt with Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ X:F1401 b:38.3 occ:1.00 F X:63B1401 0.0 38.3 1.0 C17 X:63B1401 1.3 35.2 1.0 C15 X:63B1401 2.4 33.1 1.0 C14 X:63B1401 2.4 34.8 1.0 C11 X:63B1401 3.7 31.7 1.0 C10 X:63B1401 3.7 32.9 1.0 O X:HOH1503 3.8 23.4 1.0 OD1 X:ASP1164 3.9 17.8 1.0 C7 X:63B1401 4.2 31.8 1.0 OD1 X:ASN1167 4.2 22.1 1.0 O X:HOH1621 4.2 34.5 1.0 CG X:ASP1164 4.8 14.4 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Cmet Wt with Compound 3


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 Cmet Wt with Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ Y:F1401 b:37.1 occ:1.00 F Y:63B1401 0.0 37.1 1.0 C17 Y:63B1401 1.3 35.6 1.0 C15 Y:63B1401 2.4 34.6 1.0 C14 Y:63B1401 2.4 34.8 1.0 C11 Y:63B1401 3.7 33.4 1.0 C10 Y:63B1401 3.7 33.8 1.0 O Y:HOH1529 4.0 29.6 1.0 C7 Y:63B1401 4.2 33.2 1.0 O Y:HOH1630 4.3 35.9 1.0 OD1 Y:ASP1164 4.3 21.0 1.0 OD1 Y:ASN1167 4.6 22.9 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