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Chlorine in PDB 2vh6: Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Biaryl P4 Motifs

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

All present enzymatic activity of Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Biaryl 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 Biaryl P4 Motifs, PDB code: 2vh6 was solved by R.J.Young, A.D.Borthwick, D.Brown, C.L.Burns-Kurtis, M.Campbell, C.Chan, M.Charbaut, C.W.Chung, M.A.Convery, H.A.Kelly, N.P.King, S.Kleanthous, A.M.Mason, A.J.Pateman, A.N.Patikis, I.L.Pinto, D.R.Pollard, S.Senger, G.P.Shah, J.R.Toomey, N.S.Watson, H.E.Weston, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 55.959, 72.309, 78.976, 90.00, 90.00, 90.00
R / Rfree (%) 19.7 / 24.2

Other elements in 2vh6:

The structure of Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Biaryl 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 Biaryl P4 Motifs (pdb code 2vh6). 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 Biaryl P4 Motifs, PDB code: 2vh6:

Chlorine binding site 1 out of 1 in 2vh6

Go back to Chlorine Binding Sites List in 2vh6
Chlorine binding site 1 out of 1 in the Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Biaryl 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 Biaryl P4 Motifs within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1245

b:37.5
occ:1.00
 CL A:GSV1245 0.0 37.5 1.0
C1 A:GSV1245 1.7 39.8 1.0
C2 A:GSV1245 2.8 38.0 1.0
S2 A:GSV1245 3.0 36.7 1.0
O A:ILE227 3.4 28.4 1.0
N A:ILE227 3.5 30.7 1.0
CZ A:TYR228 3.5 26.1 1.0
CG1 A:VAL213 3.6 26.1 1.0
O A:TRP215 3.6 33.0 1.0
CA A:GLY226 3.6 34.7 1.0
CE1 A:TYR228 3.8 26.7 1.0
OH A:TYR228 3.8 26.9 1.0
C A:GLY226 3.8 32.1 1.0
CE2 A:TYR228 3.9 29.3 1.0
C3 A:GSV1245 4.0 35.9 1.0
CB A:ALA190 4.0 38.4 1.0
C A:ILE227 4.0 29.2 1.0
C4 A:GSV1245 4.1 38.7 1.0
C A:TRP215 4.2 35.5 1.0
N A:SER214 4.2 28.0 1.0
N A:TRP215 4.3 31.1 1.0
CD1 A:TYR228 4.3 24.7 1.0
CD2 A:TYR228 4.4 23.1 1.0
CA A:ILE227 4.4 30.2 1.0
CA A:VAL213 4.5 25.8 1.0
O A:HOH2095 4.5 28.9 1.0
CG A:TYR228 4.6 24.2 1.0
CB A:VAL213 4.6 22.9 1.0
CA A:TRP215 4.7 33.7 1.0
O A:GLY226 4.8 33.8 1.0
C A:VAL213 4.8 26.1 1.0
OD1 A:ASP189 4.9 43.3 1.0
C A:SER214 5.0 30.1 1.0
N A:TYR228 5.0 27.2 1.0
N A:GLY226 5.0 37.1 1.0
N A:GLY216 5.0 37.5 1.0

Reference:

R.J.Young, A.D.Borthwick, D.Brown, C.L.Burns-Kurtis, M.Campbell, C.Chan, M.Charbaut, C.W.Chung, M.A.Convery, H.A.Kelly, N.Paul King, S.Kleanthous, A.M.Mason, A.J.Pateman, A.N.Patikis, I.L.Pinto, D.R.Pollard, S.Senger, G.P.Shah, J.R.Toomey, N.S.Watson, H.E.Weston. Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Biaryl P4 Motifs. Bioorg.Med.Chem.Lett. V. 18 23 2008.
ISSN: ISSN 0960-894X
PubMed: 18054228
DOI: 10.1016/J.BMCL.2007.11.023
Page generated: Sat Jul 20 11:52:18 2024

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