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Chlorine in PDB 2viv: Fragment-Based Discovery of Mexiletine Derivatives As Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator

Enzymatic activity of Fragment-Based Discovery of Mexiletine Derivatives As Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator

All present enzymatic activity of Fragment-Based Discovery of Mexiletine Derivatives As Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator:
3.4.21.73;

Protein crystallography data

The structure of Fragment-Based Discovery of Mexiletine Derivatives As Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator, PDB code: 2viv was solved by M.Frederickson, O.Callaghan, G.Chessari, M.Congreve, S.R.Cowan, J.E.Matthews, R.Mcmenamin, D.Smith, M.Vinkovic, N.G.Wallis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.16 / 1.72
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.338, 54.001, 81.938, 90.00, 90.00, 90.00
R / Rfree (%) 18 / 23.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Fragment-Based Discovery of Mexiletine Derivatives As Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator (pdb code 2viv). 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 Fragment-Based Discovery of Mexiletine Derivatives As Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator, PDB code: 2viv:

Chlorine binding site 1 out of 1 in 2viv

Go back to Chlorine Binding Sites List in 2viv
Chlorine binding site 1 out of 1 in the Fragment-Based Discovery of Mexiletine Derivatives As Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Fragment-Based Discovery of Mexiletine Derivatives As Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1247

b:29.6
occ:1.00
 CL A:VG21247 0.0 29.6 1.0
C9 A:VG21247 1.7 25.8 1.0
C11 A:VG21247 2.7 22.6 1.0
C8 A:VG21247 2.7 29.7 1.0
O A:HOH2101 3.2 28.1 1.0
CE1 A:HIS99 3.4 27.8 1.0
CB A:HIS57 3.9 11.3 1.0
OH A:TYR94 3.9 17.4 1.0
C12 A:VG21247 4.0 21.5 1.0
C7 A:VG21247 4.0 37.9 1.0
CD2 A:HIS57 4.1 14.9 1.0
O A:HIS57 4.2 15.1 1.0
CG A:HIS57 4.2 13.9 1.0
ND1 A:HIS99 4.2 28.2 1.0
NE2 A:HIS99 4.4 28.3 1.0
O A:HOH2105 4.4 42.9 1.0
C31 A:VG21247 4.5 26.2 1.0
CA A:HIS57 4.6 12.2 1.0
C A:HIS57 4.8 15.4 1.0

Reference:

M.Frederickson, O.Callaghan, G.Chessari, M.Congreve, S.R.Cowan, J.E.Matthews, R.Mcmenamin, D.Smith, M.Vinkovic, N.G.Wallis. Fragment-Based Discovery of Mexiletine Derivatives As Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator. J.Med.Chem. V. 51 183 2008.
ISSN: ISSN 0022-2623
PubMed: 18163548
DOI: 10.1021/JM701359Z
Page generated: Sat Jul 20 11:53:07 2024

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