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Chlorine in PDB 2vnt: Urokinase-Type Plasminogen Activator Inhibitor Complex with A 1-(7-Sulphoamidoisoquinolinyl)Guanidine

Enzymatic activity of Urokinase-Type Plasminogen Activator Inhibitor Complex with A 1-(7-Sulphoamidoisoquinolinyl)Guanidine

All present enzymatic activity of Urokinase-Type Plasminogen Activator Inhibitor Complex with A 1-(7-Sulphoamidoisoquinolinyl)Guanidine:
3.4.21.73;

Protein crystallography data

The structure of Urokinase-Type Plasminogen Activator Inhibitor Complex with A 1-(7-Sulphoamidoisoquinolinyl)Guanidine, PDB code: 2vnt was solved by P.V.Fish, C.G.Barber, D.G.Brown, R.Butt, B.T.Henry, V.Horne, J.P.Huggins, D.Mccleverty, C.Phillips, R.Webster, R.P.Dickinson, M.G.Collis, E.King, M.O'gara, F.Mcintosh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.00 / 2.2
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 104.557, 181.108, 104.363, 90.00, 94.80, 90.00
R / Rfree (%) 24.1 / 29.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Urokinase-Type Plasminogen Activator Inhibitor Complex with A 1-(7-Sulphoamidoisoquinolinyl)Guanidine (pdb code 2vnt). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Urokinase-Type Plasminogen Activator Inhibitor Complex with A 1-(7-Sulphoamidoisoquinolinyl)Guanidine, PDB code: 2vnt:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 2vnt

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Chlorine binding site 1 out of 6 in the Urokinase-Type Plasminogen Activator Inhibitor Complex with A 1-(7-Sulphoamidoisoquinolinyl)Guanidine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Urokinase-Type Plasminogen Activator Inhibitor Complex with A 1-(7-Sulphoamidoisoquinolinyl)Guanidine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1258

b:29.7
occ:1.00
 CL8 A:QGG1258 0.0 29.7 1.0
C7 A:QGG1258 1.7 26.1 1.0
C6 A:QGG1258 2.7 25.7 1.0
C9 A:QGG1258 2.7 27.2 1.0
OG A:SER207 2.7 19.0 1.0
C10 A:QGG1258 3.0 26.4 1.0
N A:SER207 3.7 18.6 1.0
O A:SER226 3.8 20.3 1.0
CG1 A:VAL225 3.8 16.6 1.0
O A:HOH2077 3.8 35.1 1.0
CB A:SER207 3.9 19.2 1.0
CA A:SER207 3.9 19.4 1.0
N5 A:QGG1258 3.9 21.9 1.0
O A:CYS203 3.9 25.2 1.0
C14 A:QGG1258 4.0 26.1 1.0
C A:SER226 4.1 18.3 1.0
C11 A:QGG1258 4.4 24.9 1.0
C A:CYS203 4.5 25.4 1.0
C4 A:QGG1258 4.5 26.1 1.0
N A:TRP227 4.5 17.7 1.0
CA A:TRP227 4.5 17.9 1.0
C A:ASP206 4.6 18.0 1.0
N A:ASP206 4.7 18.5 1.0
CE1 A:HIS55 4.7 31.9 1.0
N A:SER226 4.8 17.2 1.0
CA A:GLN204 4.8 24.3 1.0
N A:GLN204 4.8 25.6 1.0
CA A:SER226 4.8 17.6 1.0
NE2 A:HIS55 4.8 37.0 1.0
N A:GLY205 5.0 21.0 1.0
O A:HOH2078 5.0 23.1 1.0

Chlorine binding site 2 out of 6 in 2vnt

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Chlorine binding site 2 out of 6 in the Urokinase-Type Plasminogen Activator Inhibitor Complex with A 1-(7-Sulphoamidoisoquinolinyl)Guanidine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Urokinase-Type Plasminogen Activator Inhibitor Complex with A 1-(7-Sulphoamidoisoquinolinyl)Guanidine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1258

b:39.2
occ:1.00
 CL8 B:QGG1258 0.0 39.2 1.0
C7 B:QGG1258 1.7 39.9 1.0
OG B:SER207 2.3 25.6 1.0
C9 B:QGG1258 2.7 38.9 1.0
C6 B:QGG1258 2.7 38.0 1.0
C10 B:QGG1258 3.0 39.4 1.0
O B:SER226 3.4 29.9 1.0
O B:HOH2072 3.4 38.9 1.0
CB B:SER207 3.7 26.7 1.0
O B:CYS203 3.7 36.2 1.0
CG1 B:VAL225 3.8 26.1 1.0
N B:SER207 3.9 27.1 1.0
CA B:SER207 4.0 26.0 1.0
N5 B:QGG1258 4.0 39.0 1.0
C14 B:QGG1258 4.0 40.1 1.0
C B:SER226 4.1 28.7 1.0
C B:CYS203 4.3 36.2 1.0
C11 B:QGG1258 4.3 39.9 1.0
C4 B:QGG1258 4.5 39.8 1.0
N B:TRP227 4.5 29.7 1.0
CA B:TRP227 4.6 30.4 1.0
N B:SER226 4.6 27.6 1.0
N B:GLN204 4.7 35.6 1.0
CA B:GLN204 4.7 34.5 1.0
C B:ASP206 4.8 27.3 1.0
CA B:SER226 4.8 28.3 1.0
N B:ASP206 4.9 28.1 1.0
CB B:VAL225 5.0 26.5 1.0

Chlorine binding site 3 out of 6 in 2vnt

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Chlorine binding site 3 out of 6 in the Urokinase-Type Plasminogen Activator Inhibitor Complex with A 1-(7-Sulphoamidoisoquinolinyl)Guanidine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Urokinase-Type Plasminogen Activator Inhibitor Complex with A 1-(7-Sulphoamidoisoquinolinyl)Guanidine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1258

b:26.6
occ:1.00
 CL8 C:QGG1258 0.0 26.6 1.0
C7 C:QGG1258 1.7 22.3 1.0
OG C:SER207 2.5 25.3 1.0
C9 C:QGG1258 2.7 22.3 1.0
C6 C:QGG1258 2.7 21.2 1.0
C10 C:QGG1258 3.0 20.5 1.0
O C:SER226 3.6 23.3 1.0
N C:SER207 3.6 26.0 1.0
CB C:SER207 3.6 25.6 1.0
CA C:SER207 3.8 25.7 1.0
CG1 C:VAL225 3.9 18.8 1.0
O C:CYS203 3.9 23.5 1.0
N5 C:QGG1258 4.0 19.6 1.0
C14 C:QGG1258 4.0 23.7 1.0
C C:SER226 4.1 22.7 1.0
O C:HOH2081 4.1 24.6 1.0
C11 C:QGG1258 4.3 22.6 1.0
CE1 C:HIS55 4.5 32.6 1.0
C4 C:QGG1258 4.5 21.9 1.0
N C:TRP227 4.5 21.4 1.0
NE2 C:HIS55 4.5 34.1 1.0
C C:CYS203 4.6 25.5 1.0
CA C:TRP227 4.6 20.4 1.0
C C:ASP206 4.6 26.7 1.0
CA C:GLN204 4.8 27.6 1.0
N C:ASP206 4.8 27.1 1.0
N C:GLN204 4.8 26.6 1.0
N C:SER226 4.9 22.8 1.0
CA C:SER226 4.9 23.5 1.0
N C:GLY205 5.0 26.5 1.0
O C:HOH2089 5.0 23.5 1.0

Chlorine binding site 4 out of 6 in 2vnt

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Chlorine binding site 4 out of 6 in the Urokinase-Type Plasminogen Activator Inhibitor Complex with A 1-(7-Sulphoamidoisoquinolinyl)Guanidine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Urokinase-Type Plasminogen Activator Inhibitor Complex with A 1-(7-Sulphoamidoisoquinolinyl)Guanidine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1258

b:29.1
occ:1.00
 CL8 D:QGG1258 0.0 29.1 1.0
C7 D:QGG1258 1.7 25.0 1.0
C6 D:QGG1258 2.6 21.8 1.0
C9 D:QGG1258 2.7 26.6 1.0
C10 D:QGG1258 3.1 25.9 1.0
CB D:SER207 3.4 17.5 1.0
O D:SER226 3.6 19.5 1.0
N D:SER207 3.6 17.3 1.0
CA D:SER207 3.6 17.9 1.0
O D:HOH2099 3.7 29.4 1.0
O D:CYS203 3.7 23.7 1.0
N5 D:QGG1258 3.9 26.0 1.0
CG1 D:VAL225 3.9 18.0 1.0
C14 D:QGG1258 4.0 26.0 1.0
C D:SER226 4.1 18.5 1.0
C11 D:QGG1258 4.4 22.9 1.0
C D:ASP206 4.5 18.7 1.0
C4 D:QGG1258 4.5 25.9 1.0
C D:CYS203 4.5 24.1 1.0
N D:TRP227 4.5 18.2 1.0
OG D:SER207 4.6 22.9 1.0
CA D:TRP227 4.6 18.8 1.0
N D:ASP206 4.7 18.4 1.0
O D:HOH2100 4.7 31.1 1.0
O D:HOH2101 4.8 21.4 1.0
N D:SER226 4.9 19.2 1.0
CA D:SER226 4.9 18.1 1.0
CB D:VAL225 4.9 18.6 1.0
CA D:ASP206 5.0 18.8 1.0
C D:VAL225 5.0 19.2 1.0
CA D:GLN204 5.0 23.2 1.0
O D:VAL225 5.0 19.6 1.0

Chlorine binding site 5 out of 6 in 2vnt

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Chlorine binding site 5 out of 6 in the Urokinase-Type Plasminogen Activator Inhibitor Complex with A 1-(7-Sulphoamidoisoquinolinyl)Guanidine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Urokinase-Type Plasminogen Activator Inhibitor Complex with A 1-(7-Sulphoamidoisoquinolinyl)Guanidine within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl1258

b:30.4
occ:1.00
 CL8 E:QGG1258 0.0 30.4 1.0
C7 E:QGG1258 1.7 26.9 1.0
OG E:SER207 2.5 25.8 1.0
C6 E:QGG1258 2.7 25.3 1.0
C9 E:QGG1258 2.7 27.3 1.0
C10 E:QGG1258 3.0 25.7 1.0
O E:HOH2095 3.5 25.9 1.0
N E:SER207 3.6 19.2 1.0
O E:SER226 3.6 21.6 1.0
CB E:SER207 3.7 21.2 1.0
CG1 E:VAL225 3.7 15.1 1.0
CA E:SER207 3.7 19.7 1.0
O E:HOH2096 3.9 17.7 1.0
O E:CYS203 3.9 22.2 1.0
N5 E:QGG1258 3.9 26.8 1.0
C14 E:QGG1258 4.0 27.2 1.0
C E:SER226 4.1 21.6 1.0
C11 E:QGG1258 4.4 26.3 1.0
N E:TRP227 4.5 20.8 1.0
C4 E:QGG1258 4.5 26.8 1.0
O E:HOH2105 4.5 26.1 1.0
C E:CYS203 4.6 22.8 1.0
C E:ASP206 4.6 18.6 1.0
CA E:TRP227 4.6 19.8 1.0
CA E:GLN204 4.8 21.4 1.0
N E:ASP206 4.8 17.7 1.0
N E:SER226 4.9 20.5 1.0
CA E:SER226 4.9 21.3 1.0
N E:GLN204 5.0 22.4 1.0
O E:HOH2106 5.0 27.7 1.0
N E:GLY205 5.0 19.6 1.0
CB E:VAL225 5.0 19.2 1.0

Chlorine binding site 6 out of 6 in 2vnt

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Chlorine binding site 6 out of 6 in the Urokinase-Type Plasminogen Activator Inhibitor Complex with A 1-(7-Sulphoamidoisoquinolinyl)Guanidine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Urokinase-Type Plasminogen Activator Inhibitor Complex with A 1-(7-Sulphoamidoisoquinolinyl)Guanidine within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl1258

b:33.9
occ:1.00
 CL8 F:QGG1258 0.0 33.9 1.0
C7 F:QGG1258 1.8 32.2 1.0
OG F:SER207 2.3 33.6 1.0
C6 F:QGG1258 2.8 33.7 1.0
C9 F:QGG1258 2.8 30.5 1.0
C10 F:QGG1258 3.1 32.4 1.0
N F:SER207 3.3 33.0 1.0
CB F:SER207 3.4 33.9 1.0
CA F:SER207 3.5 33.0 1.0
O F:SER226 3.7 27.9 1.0
O F:HOH2078 3.8 33.0 1.0
N5 F:QGG1258 4.0 33.7 1.0
C F:SER226 4.1 27.6 1.0
CG1 F:VAL225 4.1 27.9 1.0
C14 F:QGG1258 4.1 29.9 1.0
O F:CYS203 4.3 30.1 1.0
C F:ASP206 4.4 32.8 1.0
CE1 F:HIS55 4.5 37.5 1.0
C11 F:QGG1258 4.5 31.5 1.0
N F:TRP227 4.5 26.6 1.0
N F:ASP206 4.6 32.4 1.0
C4 F:QGG1258 4.6 31.1 1.0
N F:SER226 4.7 29.8 1.0
NE2 F:HIS55 4.7 38.8 1.0
CA F:TRP227 4.7 25.4 1.0
CA F:SER226 4.7 28.6 1.0
C F:CYS203 4.8 31.0 1.0
N F:GLY205 4.9 30.2 1.0
O F:HOH2012 4.9 20.2 1.0
CA F:ASP206 4.9 32.5 1.0
C F:VAL225 5.0 29.6 1.0

Reference:

P.V.Fish, C.G.Barber, D.G.Brown, R.Butt, B.T.Henry, V.Horne, J.P.Huggins, D.Mccleverty, C.Phillips, R.Webster, R.P.Dickinson, M.G.Collis, E.King, M.O'gara, F.Mcintosh. Selective Urokinase-Type Plasminogen Activator ( Upa) Inhibitors 4. 1-(7-Sulphonamidoisoquinolinyl) Guanidines J.Med.Chem. V. 50 2341 2007.
ISSN: ISSN 0022-2623
PubMed: 17447747
DOI: 10.1021/JM061066T
Page generated: Sat Jul 20 12:01:56 2024

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