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Chlorine in PDB 2wyj: Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl P4 Motifs

Enzymatic activity of Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl P4 Motifs

All present enzymatic activity of Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl P4 Motifs:
3.4.21.6;

Protein crystallography data

The structure of Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl P4 Motifs, PDB code: 2wyj was solved by S.Kleanthous, A.D.Borthwick, D.Brown, C.L.Burns-Kurtis, M.Campbell, L.Chaudry, C.Chan, M.Clarte, M.A.Convery, J.D.Harling, E.Hortense, W.R.Irving, S.Irvine, A.J.Pateman, A.Patikis, I.L.Pinto, D.R.Pollard, T.J.Roethka, S.Senger, G.P.Shah, G.J.Stelman, J.R.Toomey, N.S.Watson, C.Whittaker, P.Zhou, R.J.Young, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.40 / 2.38
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.564, 72.485, 78.177, 90.00, 90.00, 90.00
R / Rfree (%) 19.7 / 25.5

Other elements in 2wyj:

The structure of Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl P4 Motifs also contains other interesting chemical elements:

Fluorine (F) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl P4 Motifs (pdb code 2wyj). 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 Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl P4 Motifs, PDB code: 2wyj:

Chlorine binding site 1 out of 1 in 2wyj

Go back to Chlorine Binding Sites List in 2wyj
Chlorine binding site 1 out of 1 in the Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl P4 Motifs


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl P4 Motifs within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1244

b:46.8
occ:1.00
 CL1 A:8981244 0.0 46.8 1.0
C1 A:8981244 1.7 50.3 1.0
C2 A:8981244 2.8 46.0 1.0
S2 A:8981244 3.0 50.8 1.0
N A:ILE227 3.5 40.6 1.0
O A:ILE227 3.5 40.1 1.0
CA A:GLY226 3.6 44.1 1.0
O A:TRP215 3.6 46.1 1.0
CG1 A:VAL213 3.6 32.7 1.0
CE1 A:TYR228 3.6 40.1 1.0
CZ A:TYR228 3.7 38.4 1.0
C A:GLY226 3.8 42.8 1.0
OH A:TYR228 3.9 35.2 1.0
C3 A:8981244 4.0 47.0 1.0
CB A:ALA190 4.0 42.9 1.0
C A:ILE227 4.1 39.5 1.0
N A:SER214 4.1 37.4 1.0
CD1 A:TYR228 4.1 38.8 1.0
C4 A:8981244 4.2 48.4 1.0
CE2 A:TYR228 4.2 41.1 1.0
N A:TRP215 4.3 42.8 1.0
C A:TRP215 4.3 44.9 1.0
CA A:ILE227 4.4 40.1 1.0
CA A:VAL213 4.5 33.5 1.0
CB A:VAL213 4.6 35.5 1.0
CG A:TYR228 4.6 39.3 1.0
CD2 A:TYR228 4.6 40.4 1.0
C A:VAL213 4.7 36.0 1.0
O A:GLY226 4.7 42.8 1.0
O A:HOH2056 4.8 42.0 1.0
CA A:TRP215 4.8 44.1 1.0
OD1 A:ASP189 4.9 49.0 1.0
C A:SER214 4.9 41.8 1.0
N A:TYR228 5.0 37.2 1.0

Reference:

S.Kleanthous, A.D.Borthwick, D.Brown, C.L.Burns-Kurtis, M.Campbell, L.Chaudry, C.Chan, M.Clarte, M.A.Convery, J.D.Harling, E.Hortense, W.R.Irving, S.Irvine, A.J.Pateman, A.Patikis, I.L.Pinto, D.R.Pollard, T.J.Roethka, S.Senger, G.P.Shah, G.J.Stelman, J.R.Toomey, N.S.Watson, C.Whittaker, P.Zhou, R.J.Young. Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl P4 Motifs Bioorg.Med.Chem.Lett. V. 20 618 2010.
ISSN: ISSN 0960-894X
PubMed: 20006499
DOI: 10.1016/J.BMCL.2009.11.077
Page generated: Sat Dec 12 09:24:30 2020

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