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Chlorine in PDB 2bxu: Design and Discovery of Novel, Potent Thrombin Inhibitors with A Solubilizing Cationic P1-P2-Linker

Enzymatic activity of Design and Discovery of Novel, Potent Thrombin Inhibitors with A Solubilizing Cationic P1-P2-Linker

All present enzymatic activity of Design and Discovery of Novel, Potent Thrombin Inhibitors with A Solubilizing Cationic P1-P2-Linker:
3.4.21.5;

Protein crystallography data

The structure of Design and Discovery of Novel, Potent Thrombin Inhibitors with A Solubilizing Cationic P1-P2-Linker, PDB code: 2bxu was solved by S.Bulat, S.Bosio, E.Grabowski, M.A.Papadopoulos, S.Cerezo-Galvez, C.Rosenbaum, V.G.Matassa, I.Ott, G.Metz, J.Schamberger, R.Sekul, A.Feurer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.80
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 70.505, 71.917, 72.522, 90.00, 100.35, 90.00
R / Rfree (%) n/a / n/a

Other elements in 2bxu:

The structure of Design and Discovery of Novel, Potent Thrombin Inhibitors with A Solubilizing Cationic P1-P2-Linker also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Design and Discovery of Novel, Potent Thrombin Inhibitors with A Solubilizing Cationic P1-P2-Linker (pdb code 2bxu). 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 Design and Discovery of Novel, Potent Thrombin Inhibitors with A Solubilizing Cationic P1-P2-Linker, PDB code: 2bxu:

Chlorine binding site 1 out of 1 in 2bxu

Go back to Chlorine Binding Sites List in 2bxu
Chlorine binding site 1 out of 1 in the Design and Discovery of Novel, Potent Thrombin Inhibitors with A Solubilizing Cationic P1-P2-Linker


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Design and Discovery of Novel, Potent Thrombin Inhibitors with A Solubilizing Cationic P1-P2-Linker within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl1246

b:25.0
occ:1.00
CL43 H:C1D1246 0.0 25.0 1.0
C21 H:C1D1246 1.7 22.5 1.0
C22 H:C1D1246 2.6 22.3 1.0
N20 H:C1D1246 2.8 21.6 1.0
C24 H:C1D1246 3.1 21.8 1.0
CE2 H:TYR60A 3.5 10.6 1.0
CD2 H:HIS57 3.6 13.4 1.0
CZ H:TYR60A 3.6 12.6 1.0
CZ3 H:TRP60D 3.7 17.9 1.0
CD2 H:TYR60A 3.7 11.5 1.0
CH2 H:TRP60D 3.7 17.9 1.0
CE1 H:TYR60A 3.9 14.2 1.0
CG H:TYR60A 4.0 13.0 1.0
CD1 H:TYR60A 4.0 14.9 1.0
C25 H:C1D1246 4.1 19.8 1.0
CG H:HIS57 4.1 14.4 1.0
N23 H:C1D1246 4.1 21.6 1.0
C19 H:C1D1246 4.1 22.1 1.0
OH H:TYR60A 4.1 10.1 1.0
CE3 H:TRP60D 4.2 18.1 1.0
CB H:HIS57 4.2 15.9 1.0
CD1 H:LEU99 4.3 14.8 1.0
CZ2 H:TRP60D 4.4 17.6 1.0
NE2 H:HIS57 4.4 13.2 1.0
C18 H:C1D1246 4.6 22.0 1.0
CD2 H:TRP60D 4.8 18.8 1.0
CE2 H:TRP60D 4.8 18.4 1.0
CB H:TYR60A 4.9 12.9 1.0
O H:HIS57 5.0 17.7 1.0

Reference:

S.Bulat, S.Bosio, M.A.Papadopoulos, S.Cerezo-Galvez, E.Grabowski, C.Rosenbaum, V.G.Matassa, I.Ott, G.Metz, J.Schamberger, R.Sekul, A.Feurer. Design and Discovery of Novel, Potent Pyrazinone-Based Thrombin Inhibitors with A Solubilizing P1-P2-Linker Lett.Drug Des.Discovery V. 3 289 2006.
ISSN: ISSN 1570-1808
DOI: 10.2174/157018006777574203
Page generated: Sat Jul 20 06:00:34 2024

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