Chlorine in PDB 4crd: Creating Novel F1 Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design

All present enzymatic activity of Creating Novel F1 Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design:
3.4.21.27;

The structure of Creating Novel F1 Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design, PDB code: 4crd was solved by J.Sandmark, L.Oster, O.Fjellstrom, S.Akkaya, H.G.Beisel, P.O.Eriksson, K.Erixon, D.Gustafsson, U.Jurva, D.Kang, D.Karis, W.Knecht, V.Nerme, I.Nilsson, T.Olsson, A.Redzic, R.Roth, A.Tigerstrom, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	85.38 / 2.10
Space group	I 2 3
Cell size a, b, c (Å), α, β, γ (°)	120.535, 120.535, 120.535, 90.00, 90.00, 90.00
R / Rfree (%)	19.057 / 22.032

The binding sites of Chlorine atom in the Creating Novel F1 Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design (pdb code 4crd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Creating Novel F1 Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design, PDB code: 4crd:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Creating Novel F1 Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Creating Novel F1 Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1244 b:33.5 occ:1.00 CL3 A:OTJ1244 0.0 33.5 1.0 C13 A:OTJ1244 1.7 31.3 1.0 C7 A:OTJ1244 2.7 33.4 1.0 C6 A:OTJ1244 2.7 34.0 1.0 O A:VAL227 3.5 30.8 1.0 N A:VAL227 3.6 31.1 1.0 CA A:GLY226 3.6 36.0 1.0 O A:TRP215 3.6 33.9 1.0 CZ A:TYR228 3.7 29.6 1.0 CG2 A:THR213 3.8 32.7 1.0 OH A:TYR228 3.9 32.2 1.0 CE1 A:TYR228 3.9 29.9 1.0 C A:GLY226 3.9 34.5 1.0 CB A:ALA190 3.9 31.8 1.0 C10 A:OTJ1244 4.0 32.7 1.0 C3 A:OTJ1244 4.0 31.9 1.0 CE2 A:TYR228 4.0 29.5 1.0 N A:SER214 4.1 33.9 1.0 C A:TRP215 4.2 33.1 1.0 C A:VAL227 4.2 30.1 1.0 N A:TRP215 4.2 31.1 1.0 OD1 A:ASP189 4.3 34.7 1.0 CD1 A:TYR228 4.4 31.2 1.0 C11 A:OTJ1244 4.4 32.5 1.0 CA A:VAL227 4.5 29.6 1.0 CD2 A:TYR228 4.5 31.3 1.0 CA A:TRP215 4.6 32.4 1.0 CA A:THR213 4.7 32.7 1.0 CG A:TYR228 4.7 32.4 1.0 CB A:THR213 4.7 33.4 1.0 C A:SER214 4.8 29.2 1.0 C A:THR213 4.8 32.5 1.0 O A:GLY226 4.9 33.3 1.0 N A:GLY216 4.9 30.9 1.0 N A:GLY226 5.0 34.8 1.0 OG1 A:THR213 5.0 34.0 1.0

Chlorine binding site 2 out of 2 in the Creating Novel F1 Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Creating Novel F1 Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1244 b:44.3 occ:1.00 CL5 A:OTJ1244 0.0 44.3 1.0 C15 A:OTJ1244 1.7 33.9 1.0 N27 A:OTJ1244 2.7 33.5 1.0 C14 A:OTJ1244 2.9 32.2 1.0 C2 A:OTJ1244 3.3 33.5 1.0 C9 A:OTJ1244 3.4 32.1 1.0 CD A:LYS192 3.5 40.8 1.0 CG A:LYS192 3.7 39.6 1.0 C16 A:OTJ1244 3.8 35.5 1.0 CB A:LYS192 3.9 34.3 1.0 N24 A:OTJ1244 3.9 32.5 1.0 CE A:LYS192 4.0 44.9 1.0 O A:HOH2053 4.0 43.3 1.0 NZ A:LYS192 4.5 49.1 1.0 C5 A:OTJ1244 4.6 31.7 1.0 C1 A:OTJ1244 4.7 32.2 1.0 OH A:TYR143 4.8 39.8 1.0 CA A:LYS192 5.0 34.0 1.0

O.Fjellstrom, S.Akkaya, H.Beisel, P.Eriksson, K.Erixon, D.Gustafsson, U.Jurva, D.Kang, D.Karis, W.Knecht, V.Nerme, I.Nilsson, T.Olsson, A.Redzic, R.Roth, J.Sandmark, A.Tigerstrom, L.Oster. Creating Novel Activated Factor XI Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design. Plos One V. 10 13705 2015.
ISSN: ISSN 1932-6203
PubMed: 25629509
DOI: 10.1371/JOURNAL.PONE.0113705