Chlorine in PDB 3egk: Knoble Inhibitor

All present enzymatic activity of Knoble Inhibitor:
3.4.21.5;

The structure of Knoble Inhibitor, PDB code: 3egk was solved by B.Baum, A.Heine, G.Klebe, M.Muenzel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 2.20
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	70.200, 71.430, 72.580, 90.00, 100.52, 90.00
R / Rfree (%)	20.5 / 31.2

The structure of Knoble Inhibitor also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the Knoble Inhibitor (pdb code 3egk). 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 Knoble Inhibitor, PDB code: 3egk:

Chlorine binding site 1 out of 1 in the Knoble Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Knoble Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl601 b:23.1 occ:1.00 CL1 H:M18601 0.0 23.1 1.0 C17 H:M18601 1.8 23.5 1.0 C16 H:M18601 2.7 16.6 1.0 C18 H:M18601 2.7 15.3 1.0 CA H:GLY226 3.5 5.1 1.0 O H:PHE227 3.5 10.2 1.0 N H:PHE227 3.5 8.8 1.0 O H:TRP215 3.5 4.1 1.0 CG1 H:VAL213 3.7 5.7 1.0 C H:GLY226 3.8 10.4 1.0 CZ H:TYR228 3.8 1.9 1.0 CB H:ALA190 3.9 30.7 1.0 CE1 H:TYR228 4.0 10.3 1.0 C H:TRP215 4.0 8.9 1.0 C19 H:M18601 4.0 20.4 1.0 C15 H:M18601 4.0 9.0 1.0 OH H:TYR228 4.0 8.2 1.0 N H:TRP215 4.1 2.4 1.0 N H:SER214 4.1 3.1 1.0 C H:PHE227 4.1 3.8 1.0 CE2 H:TYR228 4.2 6.3 1.0 O H:HOH1047 4.4 14.7 1.0 CD1 H:TYR228 4.4 11.3 1.0 CA H:PHE227 4.4 6.5 1.0 CA H:VAL213 4.5 1.5 1.0 CA H:TRP215 4.5 6.6 1.0 OD1 H:ASP189 4.5 16.0 1.0 C20 H:M18601 4.6 10.9 1.0 CD2 H:TYR228 4.6 3.1 1.0 N H:GLY216 4.7 12.2 1.0 CB H:VAL213 4.7 2.0 1.0 C H:VAL213 4.7 5.2 1.0 C H:SER214 4.7 13.1 1.0 CG H:TYR228 4.8 9.2 1.0 O H:GLY226 4.8 10.4 1.0 N H:GLY226 4.8 9.8 1.0 CA H:SER214 5.0 9.8 1.0

C.Gerlach, M.Munzel, B.Baum, H.-D.Gerber, T.Craan, W.E.Diederich, G.Klebe. Knoble: A Knowledge-Based Approach For the Design and Synthesis of Readily Accessible Small-Molecule Chemical Probes to Test Protein Binding Angew.Chem.Int.Ed.Engl. V. 46 9105 2007.
ISSN: ISSN 1433-7851
PubMed: 17955562
DOI: 10.1002/ANIE.200703323