Bromine in PDB 4ngt: Crystal Structure of Glutamate Carboxypeptidase II in A Complex with Urea-Based Inhibitor

All present enzymatic activity of Crystal Structure of Glutamate Carboxypeptidase II in A Complex with Urea-Based Inhibitor:
3.4.17.21;

The structure of Crystal Structure of Glutamate Carboxypeptidase II in A Complex with Urea-Based Inhibitor, PDB code: 4ngt was solved by J.Tykvart, P.Pachl, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.19 / 2.31
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	101.543, 130.297, 159.864, 90.00, 90.00, 90.00
R / Rfree (%)	17.6 / 22.3

The structure of Crystal Structure of Glutamate Carboxypeptidase II in A Complex with Urea-Based Inhibitor also contains other interesting chemical elements:

Zinc	(Zn)	2 atoms
Calcium	(Ca)	1 atom
Chlorine	(Cl)	1 atom
Sodium	(Na)	1 atom

The binding sites of Bromine atom in the Crystal Structure of Glutamate Carboxypeptidase II in A Complex with Urea-Based Inhibitor (pdb code 4ngt). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Glutamate Carboxypeptidase II in A Complex with Urea-Based Inhibitor, PDB code: 4ngt:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of Glutamate Carboxypeptidase II in A Complex with Urea-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Glutamate Carboxypeptidase II in A Complex with Urea-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br815 b:46.0 occ:0.50 BR A:J42815 0.0 46.0 0.5 C A:J42815 1.9 58.6 0.5 C1 A:J42815 2.8 37.0 0.5 C1 A:J42815 2.9 56.2 0.5 C57 A:J42815 2.9 60.8 0.5 OG1 A:THR538 3.2 20.8 1.0 O A:LYS539 3.4 37.1 1.0 C2 A:J42815 3.7 41.3 0.5 C A:J42815 3.7 36.1 0.5 CA A:TRP541 3.8 78.0 1.0 CG2 A:THR538 3.9 20.8 1.0 N A:TRP541 3.9 62.5 1.0 BR A:J42815 3.9 39.8 0.5 C A:LYS539 4.1 36.1 1.0 C2 A:J42815 4.2 58.6 0.5 CD1 A:TRP541 4.2 78.9 1.0 CG A:LYS539 4.2 44.5 1.0 CB A:THR538 4.2 20.7 1.0 C17 A:J42815 4.2 66.7 0.5 CB A:TRP541 4.3 80.6 1.0 C A:ASN540 4.3 45.2 1.0 N A:LYS539 4.3 27.1 1.0 CG A:TRP541 4.5 85.6 1.0 O A:ASN540 4.6 41.3 1.0 CA A:LYS539 4.7 35.8 1.0 C3 A:J42815 4.7 61.5 0.5 OE1 A:GLU457 4.9 26.8 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of Glutamate Carboxypeptidase II in A Complex with Urea-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Glutamate Carboxypeptidase II in A Complex with Urea-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br815 b:39.8 occ:0.50 BR A:J42815 0.0 39.8 0.5 C A:J42815 1.9 36.1 0.5 C1 A:J42815 2.8 37.0 0.5 C57 A:J42815 2.8 37.9 0.5 C57 A:J42815 3.2 60.8 0.5 CD1 A:TRP541 3.2 78.9 1.0 NA A:NA814 3.4 29.2 0.8 O A:HOH1016 3.7 20.1 1.0 NE1 A:TRP541 3.8 75.3 1.0 BR A:J42815 3.9 46.0 0.5 C A:J42815 4.0 58.6 0.5 C17 A:J42815 4.1 40.1 0.5 CD A:ARG463 4.1 22.4 1.0 C2 A:J42815 4.2 41.3 0.5 CD A:ARG511 4.2 33.7 1.0 C17 A:J42815 4.2 66.7 0.5 O A:HOH1022 4.2 25.9 1.0 O8 A:J42815 4.2 71.4 0.5 CG A:ARG463 4.3 24.0 1.0 CG A:TRP541 4.4 85.6 1.0 C18 A:J42815 4.5 76.3 0.5 CB A:ARG463 4.5 23.2 1.0 CG2 A:THR538 4.6 20.8 1.0 C3 A:J42815 4.7 40.6 0.5 OG A:SER513 4.9 22.9 1.0 NE A:ARG463 4.9 23.9 1.0 CB A:TRP541 5.0 80.6 1.0

J.Tykvart, J.Schimer, J.Barinkova, P.Pachl, L.Postova-Slavetinska, P.Majer, J.Konvalinka, P.Sacha. Rational Design of Urea-Based Glutamate Carboxypeptidase II (Gcpii) Inhibitors As Versatile Tools For Specific Drug Targeting and Delivery Bioorg.Med.Chem. 2014.
ISSN: ESSN 1464-3391
DOI: 10.1016/J.BMC.2014.05.061