Chlorine in PDB 6vlv: Factor Xia in Complex with Compound 11

All present enzymatic activity of Factor Xia in Complex with Compound 11:
3.4.21.27;

The structure of Factor Xia in Complex with Compound 11, PDB code: 6vlv was solved by C.A.Lesburg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.72
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.230, 59.880, 67.900, 90.00, 90.00, 90.00
R / Rfree (%)	17.2 / 19.8

The binding sites of Chlorine atom in the Factor Xia in Complex with Compound 11 (pdb code 6vlv). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Factor Xia in Complex with Compound 11, PDB code: 6vlv:

Chlorine binding site 1 out of 1 in the Factor Xia in Complex with Compound 11


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Factor Xia in Complex with Compound 11 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl703 b:26.1 occ:1.00 CL27 A:R3A703 0.0 26.1 1.0 C23 A:R3A703 1.7 25.4 1.0 O A:HOH803 2.4 88.6 1.0 C22 A:R3A703 2.7 24.2 1.0 C18 A:R3A703 2.7 24.3 1.0 OG A:SER575 2.8 22.0 1.0 C19 A:R3A703 3.1 27.3 1.0 O A:CYS571 3.6 21.6 1.0 N A:SER575 3.7 15.9 1.0 CB A:SER575 3.7 19.7 1.0 CA A:SER575 3.8 16.4 1.0 OB2 A:FLC702 3.8 27.8 1.0 O A:SER594 3.9 17.7 1.0 N21 A:R3A703 3.9 22.9 1.0 C17 A:R3A703 4.0 22.2 1.0 C A:CYS571 4.1 24.4 1.0 NE2 A:HIS431 4.2 19.4 1.0 CG2 A:THR593 4.2 18.4 1.0 C13 A:R3A703 4.3 22.5 1.0 CA A:LYS572 4.3 20.1 1.0 N A:LYS572 4.4 20.0 1.0 C20 A:R3A703 4.5 21.3 1.0 C A:SER594 4.5 17.9 1.0 C14 A:R3A703 4.5 26.2 1.0 CE1 A:HIS431 4.5 18.1 1.0 N A:GLY573 4.6 18.7 1.0 C A:ASP574 4.7 17.4 1.0 N A:ASP574 4.7 15.3 1.0 C A:LYS572 4.8 22.6 1.0 CBC A:FLC702 4.9 34.1 1.0 N A:TRP595 5.0 16.3 1.0 CA A:TRP595 5.0 16.3 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