Fluorine in PDB 6vlu: Factor Xia in Complex with Compound 7

All present enzymatic activity of Factor Xia in Complex with Compound 7:
3.4.21.27;

The structure of Factor Xia in Complex with Compound 7, PDB code: 6vlu was solved by C.A.Lesburg, X.Fradera, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.00 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.126, 59.886, 68.018, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 24.6

The binding sites of Fluorine atom in the Factor Xia in Complex with Compound 7 (pdb code 6vlu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Factor Xia in Complex with Compound 7, PDB code: 6vlu:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Factor Xia in Complex with Compound 7


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Factor Xia in Complex with Compound 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:F702 b:38.0 occ:1.00 F1 A:R2Y702 0.0 38.0 1.0 C70 A:R2Y702 1.4 34.5 1.0 F2 A:R2Y702 2.2 36.8 1.0 C58 A:R2Y702 2.3 33.5 1.0 C62 A:R2Y702 2.3 33.5 1.0 N56 A:R2Y702 2.9 33.1 1.0 O A:HOH921 2.9 27.1 1.0 C57 A:R2Y702 2.9 32.0 1.0 OE1 A:GLU476 3.3 29.3 1.0 CB A:ALA475 3.5 24.8 1.0 CD A:GLU476 3.7 31.2 1.0 OE2 A:GLU476 3.9 34.0 1.0 C71 A:R2Y702 4.0 33.2 1.0 C63 A:R2Y702 4.4 31.7 1.0 N A:ALA475 4.5 25.5 1.0 CA A:ALA475 4.6 25.6 1.0 C41 A:R2Y702 4.8 34.0 1.0 CG A:GLU476 4.8 29.0 1.0 O44 A:R2Y702 4.9 31.4 1.0

Fluorine binding site 2 out of 2 in the Factor Xia in Complex with Compound 7


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Factor Xia in Complex with Compound 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:F702 b:36.8 occ:1.00 F2 A:R2Y702 0.0 36.8 1.0 C70 A:R2Y702 1.4 34.5 1.0 F1 A:R2Y702 2.2 38.0 1.0 C58 A:R2Y702 2.3 33.5 1.0 C62 A:R2Y702 2.4 33.5 1.0 N56 A:R2Y702 3.5 33.1 1.0 C57 A:R2Y702 3.6 32.0 1.0 O A:HOH921 3.7 27.1 1.0 C63 A:R2Y702 4.6 31.7 1.0 O68 A:R2Y702 4.8 28.3 1.0 C71 A:R2Y702 4.9 33.2 1.0

X.C.Yan, J.Sanders, Y.D.Gao, M.Tudor, A.M.Haidle, D.J.Klein, A.Converso, C.A.Lesburg, Y.Zang, H.B.Wood. Augmenting Hit Identification By Virtual Screening Techniques in Small Molecule Drug Discovery. J.Chem.Inf.Model. 2020.
ISSN: ESSN 1549-960X
PubMed: 32309939
DOI: 10.1021/ACS.JCIM.0C00113