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Chlorine in PDB 3utu: High Affinity Inhibitor of Human Thrombin

Enzymatic activity of High Affinity Inhibitor of Human Thrombin

All present enzymatic activity of High Affinity Inhibitor of Human Thrombin:
3.4.21.5;

Protein crystallography data

The structure of High Affinity Inhibitor of Human Thrombin, PDB code: 3utu was solved by B.Baum, T.Steinmetzer, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 1.55
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 70.770, 71.350, 72.390, 90.00, 100.65, 90.00
R / Rfree (%) 21.7 / 29.5

Other elements in 3utu:

The structure of High Affinity Inhibitor of Human Thrombin also contains other interesting chemical elements:

Sodium (Na) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the High Affinity Inhibitor of Human Thrombin (pdb code 3utu). 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 High Affinity Inhibitor of Human Thrombin, PDB code: 3utu:

Chlorine binding site 1 out of 1 in 3utu

Go back to Chlorine Binding Sites List in 3utu
Chlorine binding site 1 out of 1 in the High Affinity Inhibitor of Human Thrombin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of High Affinity Inhibitor of Human Thrombin within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl901

b:15.5
occ:1.00
CL H:1TS901 0.0 15.5 1.0
C4 H:1TS901 1.8 10.1 1.0
C3 H:1TS901 2.6 16.2 1.0
C5 H:1TS901 2.7 17.2 1.0
O9 H:1TS901 2.9 16.5 1.0
O H:ASN98 3.2 13.6 1.0
CD2 H:TRP215 3.4 14.7 1.0
C H:ASN98 3.4 12.4 1.0
CE2 H:TRP215 3.5 12.3 1.0
CG H:TRP215 3.6 9.4 1.0
CA H:ASN98 3.6 10.8 1.0
NE1 H:TRP215 3.6 10.3 1.0
CD1 H:TRP215 3.7 6.7 1.0
C6 H:1TS901 3.9 23.4 1.0
CE3 H:TRP215 4.0 17.1 1.0
C35 H:1TS901 4.0 20.6 1.0
CG2 H:ILE174 4.1 20.5 1.0
CZ2 H:TRP215 4.1 17.9 1.0
CD2 H:LEU99 4.2 19.1 1.0
CB H:LEU99 4.2 14.2 1.0
N H:LEU99 4.2 11.7 1.0
C10 H:1TS901 4.2 18.4 1.0
CB H:TRP215 4.3 10.4 1.0
CB H:ASN98 4.4 9.2 1.0
C7 H:1TS901 4.4 19.9 1.0
CZ3 H:TRP215 4.5 15.5 1.0
CG1 H:ILE174 4.5 19.5 1.0
CH2 H:TRP215 4.5 15.2 1.0
O H:GLU97A 4.6 19.2 1.0
CG H:LEU99 4.7 38.0 1.0
CD1 H:ILE174 4.7 20.6 1.0
N H:ASN98 4.8 12.3 1.0
CA H:LEU99 4.8 12.4 1.0
CB H:ILE174 4.9 19.4 1.0

Reference:

T.Steinmetzer, B.Baum, A.Biela, G.Klebe, G.Nowak, E.Bucha. Beyond Heparinization: Design of Highly Potent Thrombin Inhibitors Suitable For Surface Coupling Chemmedchem V. 7 1965 2012.
ISSN: ISSN 1860-7179
PubMed: 22907907
DOI: 10.1002/CMDC.201200292
Page generated: Sat Dec 12 10:16:01 2020

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