Chlorine in PDB 6eo9: Crystal Structure of Thrombin in Complex with A Novel Glucose- Conjugated Potent Inhibitor

Enzymatic activity of Crystal Structure of Thrombin in Complex with A Novel Glucose- Conjugated Potent Inhibitor

All present enzymatic activity of Crystal Structure of Thrombin in Complex with A Novel Glucose- Conjugated Potent Inhibitor:
3.4.21.5;

Protein crystallography data

The structure of Crystal Structure of Thrombin in Complex with A Novel Glucose- Conjugated Potent Inhibitor, PDB code: 6eo9 was solved by B.D.Belviso, R.Caliandro, B.M.Aresta, M.De Candia, C.D.Altomare, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.86 / 1.84
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 67.460, 71.640, 71.800, 90.00, 100.21, 90.00
R / Rfree (%) 19.8 / 24.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Thrombin in Complex with A Novel Glucose- Conjugated Potent Inhibitor (pdb code 6eo9). 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 Crystal Structure of Thrombin in Complex with A Novel Glucose- Conjugated Potent Inhibitor, PDB code: 6eo9:

Chlorine binding site 1 out of 1 in 6eo9

Go back to Chlorine Binding Sites List in 6eo9
Chlorine binding site 1 out of 1 in the Crystal Structure of Thrombin in Complex with A Novel Glucose- Conjugated Potent Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Thrombin in Complex with A Novel Glucose- Conjugated Potent Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl307

b:30.2
occ:1.00
CL1 H:2OJ307 0.0 30.2 1.0
C2 H:2OJ307 1.8 35.7 1.0
C4 H:2OJ307 2.8 31.5 1.0
S3 H:2OJ307 3.0 38.2 1.0
O H:PHE227 3.2 15.6 1.0
O H:TRP215 3.4 18.6 1.0
N H:PHE227 3.5 14.9 1.0
CZ H:TYR228 3.5 18.1 1.0
CA H:GLY226 3.6 17.5 1.0
CG1 H:VAL213 3.6 17.2 1.0
OH H:TYR228 3.7 18.6 1.0
C H:GLY226 3.8 14.6 1.0
CE1 H:TYR228 3.8 17.8 1.0
CE2 H:TYR228 3.9 16.4 1.0
C5 H:2OJ307 4.0 33.5 1.0
N H:SER214 4.0 16.6 1.0
CB H:ALA190 4.0 19.5 1.0
C H:PHE227 4.0 15.2 1.0
C H:TRP215 4.1 22.6 1.0
N H:TRP215 4.1 18.8 1.0
C6 H:2OJ307 4.2 36.1 1.0
CA H:VAL213 4.4 16.5 1.0
CD2 H:TYR228 4.4 15.5 1.0
CD1 H:TYR228 4.4 16.8 1.0
CA H:PHE227 4.4 14.8 1.0
CB H:VAL213 4.5 16.3 1.0
O H:HOH434 4.5 20.2 1.0
CA H:TRP215 4.6 20.3 1.0
C H:VAL213 4.6 16.8 1.0
OD1 H:ASP189 4.7 25.2 1.0
CG H:TYR228 4.7 15.5 1.0
C H:SER214 4.8 19.4 1.0
O H:GLY226 4.8 14.8 1.0
N H:GLY216 4.9 23.0 1.0
N H:GLY226 4.9 18.4 1.0
CA H:SER214 5.0 17.6 1.0

Reference:

B.D.Belviso, R.Caliandro, M.De Candia, G.Zaetta, G.Lopopolo, F.Incampo, M.Colucci, C.D.Altomare. How A Beta-D-Glucoside Side Chain Enhances Binding Affinity to Thrombin of Inhibitors Bearing 2-Chlorothiophene As P1 Moiety: Crystallography, Fragment Deconstruction Study, and Evaluation of Antithrombotic Properties. J. Med. Chem. V. 57 8563 2014.
ISSN: ISSN 1520-4804
PubMed: 25268757
DOI: 10.1021/JM5010754
Page generated: Sat Dec 12 12:55:51 2020

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