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Chlorine in PDB 2y82: Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Aminoindane and Phenylpyrrolidine P4 Motifs

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

All present enzymatic activity of Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Aminoindane and Phenylpyrrolidine 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 Aminoindane and Phenylpyrrolidine P4 Motifs, PDB code: 2y82 was solved by R.J.Young, C.Adams, M.Blows, D.Brown, C.L.Burns-Kurtis, L.Chaudry, C.Chan, M.A.Convery, D.E.Davies, A.M.Exall, G.Foster, J.D.Harling, E.Hortense, W.R.Irving, S.Irvine, S.Jackson, S.Kleanthous, A.J.Pateman, A.N.Patikis, T.J.Roethka, S.Senger, G.J.Stelman, J.R.Toomey, R.I.West, C.Whittaker, P.Zhou, N.S.Watson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.693, 72.212, 78.759, 90.00, 90.00, 90.00
R / Rfree (%) 17.8 / 23.3

Other elements in 2y82:

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

Calcium (Ca) 1 atom
Magnesium (Mg) 1 atom
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 Aminoindane and Phenylpyrrolidine P4 Motifs (pdb code 2y82). 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 Aminoindane and Phenylpyrrolidine P4 Motifs, PDB code: 2y82:

Chlorine binding site 1 out of 1 in 2y82

Go back to Chlorine Binding Sites List in 2y82
Chlorine binding site 1 out of 1 in the Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Aminoindane and Phenylpyrrolidine 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 Aminoindane and Phenylpyrrolidine P4 Motifs within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1245

b:29.5
occ:1.00
 CL1 A:9301245 0.0 29.5 1.0
C1 A:9301245 1.7 32.2 1.0
C9 A:9301245 2.7 30.9 1.0
C2 A:9301245 2.8 31.4 1.0
CZ A:TYR228 3.4 22.7 1.0
CA A:GLY226 3.5 27.6 1.0
CE1 A:TYR228 3.5 25.0 1.0
N A:ILE227 3.5 26.1 1.0
O A:ILE227 3.6 26.3 1.0
OH A:TYR228 3.7 20.8 1.0
CG1 A:VAL213 3.7 22.5 1.0
C A:GLY226 3.7 27.3 1.0
CB A:ALA190 3.8 27.3 1.0
O A:TRP215 3.8 28.1 1.0
CE2 A:TYR228 3.8 23.1 1.0
C17 A:9301245 4.0 32.1 1.0
C3 A:9301245 4.0 32.7 1.0
CD1 A:TYR228 4.1 25.2 1.0
C A:ILE227 4.1 25.6 1.0
O A:HOH2104 4.3 25.3 1.0
CD2 A:TYR228 4.3 24.6 1.0
N A:SER214 4.4 25.3 1.0
CG A:TYR228 4.4 26.7 1.0
OD1 A:ASP189 4.5 32.4 1.0
CA A:ILE227 4.5 25.6 1.0
C4 A:9301245 4.5 33.6 1.0
CA A:VAL213 4.5 24.2 1.0
C A:TRP215 4.6 28.9 1.0
CB A:VAL213 4.6 24.1 1.0
N A:TRP215 4.6 28.6 1.0
O A:GLY226 4.7 27.4 1.0
N A:GLY226 4.9 29.7 1.0
C A:VAL213 4.9 25.5 1.0
CA A:ALA190 4.9 28.2 1.0

Reference:

R.J.Young, C.Adams, M.Blows, D.Brown, C.L.Burns-Kurtis, C.Chan, L.Chaudry, M.A.Convery, D.E.Davies, A.M.Exall, G.Foster, J.D.Harling, E.Hortense, S.Irvine, W.R.Irving, S.Jackson, S.Kleanthous, A.J.Pateman, A.N.Patikis, T.J.Roethka, S.Senger, G.J.Stelman, J.R.Toomey, R.I.West, C.Whittaker, P.Zhou, N.S.Watson. Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Aminoindane and Phenylpyrrolidine P4 Motifs. Bioorg.Med.Chem.Lett. V. 21 1582 2011.
ISSN: ISSN 0960-894X
PubMed: 21349710
DOI: 10.1016/J.BMCL.2011.01.131
Page generated: Sat Jul 20 14:51:29 2024

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