Fluorine in PDB 2ra0: X-Ray Structure of Fxa in Complex with 7-Fluoroindazole

All present enzymatic activity of X-Ray Structure of Fxa in Complex with 7-Fluoroindazole:
3.4.21.6;

The structure of X-Ray Structure of Fxa in Complex with 7-Fluoroindazole, PDB code: 2ra0 was solved by M.C.Abad, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.06 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.871, 74.984, 75.089, 90.00, 90.00, 90.00
R / Rfree (%)	24.6 / 31.4

The binding sites of Fluorine atom in the X-Ray Structure of Fxa in Complex with 7-Fluoroindazole (pdb code 2ra0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the X-Ray Structure of Fxa in Complex with 7-Fluoroindazole, PDB code: 2ra0:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the X-Ray Structure of Fxa in Complex with 7-Fluoroindazole


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 Fxa in Complex with 7-Fluoroindazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:63.9 occ:1.00 F1 A:JNJ1 0.0 63.9 1.0 C6 A:JNJ1 1.3 63.3 1.0 C5 A:JNJ1 2.4 63.3 1.0 C7 A:JNJ1 2.4 63.6 1.0 C11 A:JNJ1 2.8 62.4 1.0 N A:GLY216 2.9 41.5 1.0 O A:GLY216 3.0 43.4 1.0 N2 A:JNJ1 3.1 63.2 1.0 C23 A:JNJ1 3.1 61.9 1.0 CB A:TRP215 3.2 39.3 1.0 C10 A:JNJ1 3.3 61.8 1.0 CA A:TRP215 3.3 38.8 1.0 F2 A:JNJ1 3.3 62.2 1.0 C A:TRP215 3.5 40.5 1.0 C24 A:JNJ1 3.6 61.1 1.0 C22 A:JNJ1 3.6 61.1 1.0 C4 A:JNJ1 3.7 62.8 1.0 C12 A:JNJ1 3.7 61.6 1.0 C2 A:JNJ1 3.7 63.7 1.0 C A:GLY216 3.8 43.7 1.0 CA A:GLY216 3.9 42.4 1.0 C3 A:JNJ1 4.2 63.3 1.0 C9 A:JNJ1 4.4 61.3 1.0 C25 A:JNJ1 4.4 61.0 1.0 N1 A:JNJ1 4.4 63.1 1.0 C21 A:JNJ1 4.4 61.2 1.0 CG A:TRP215 4.5 39.2 1.0 O A:TRP215 4.7 41.0 1.0 C1 A:JNJ1 4.7 63.9 1.0 N A:TRP215 4.7 35.6 1.0 O A:SER214 4.7 37.5 1.0 C13 A:JNJ1 4.7 61.0 1.0 C26 A:JNJ1 4.7 61.6 1.0 CE3 A:TRP215 4.9 40.3 1.0 C8 A:JNJ1 5.0 60.8 1.0

Fluorine binding site 2 out of 2 in the X-Ray Structure of Fxa in Complex with 7-Fluoroindazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Structure of Fxa in Complex with 7-Fluoroindazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:62.2 occ:1.00 F2 A:JNJ1 0.0 62.2 1.0 C10 A:JNJ1 1.3 61.8 1.0 C9 A:JNJ1 2.4 61.3 1.0 C11 A:JNJ1 2.4 62.4 1.0 C5 A:JNJ1 3.0 63.3 1.0 OH A:TYR99 3.3 52.5 1.0 F1 A:JNJ1 3.3 63.9 1.0 C6 A:JNJ1 3.4 63.3 1.0 CZ A:TYR99 3.5 52.7 1.0 CE2 A:TYR99 3.6 51.9 1.0 C8 A:JNJ1 3.7 60.8 1.0 C12 A:JNJ1 3.7 61.6 1.0 C4 A:JNJ1 3.9 62.8 1.0 CB A:TRP215 4.2 39.3 1.0 C13 A:JNJ1 4.2 61.0 1.0 CE1 A:TYR99 4.3 53.4 1.0 CD2 A:TYR99 4.5 51.1 1.0 C7 A:JNJ1 4.5 63.6 1.0 N3 A:JNJ1 4.9 61.4 1.0 C3 A:JNJ1 4.9 63.3 1.0 O A:HOH273 4.9 32.0 1.0

Y.K.Lee, D.J.Parks, T.Lu, T.V.Thieu, T.Markotan, W.Pan, D.F.Mccomsey, K.L.Milkiewicz, C.S.Crysler, N.Ninan, M.C.Abad, E.C.Giardino, B.E.Maryanoff, B.P.Damiano, M.R.Player. 7-Fluoroindazoles As Potent and Selective Inhibitors of Factor Xa. J.Med.Chem. V. 51 282 2008.
ISSN: ISSN 0022-2623
PubMed: 18159923
DOI: 10.1021/JM701217R