Bromine in PDB 4x3r: Avi-Gcpii Structure in Complex with Fitc-Conjugated Gcpii-Specific Inhibitor

All present enzymatic activity of Avi-Gcpii Structure in Complex with Fitc-Conjugated Gcpii-Specific Inhibitor:
3.4.17.21;

The structure of Avi-Gcpii Structure in Complex with Fitc-Conjugated Gcpii-Specific Inhibitor, PDB code: 4x3r was solved by J.Tykvart, J.Konvalinka, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.86
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	101.710, 130.163, 159.536, 90.00, 90.00, 90.00
R / Rfree (%)	14.8 / 18

The structure of Avi-Gcpii Structure in Complex with Fitc-Conjugated Gcpii-Specific Inhibitor also contains other interesting chemical elements:

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

The binding sites of Bromine atom in the Avi-Gcpii Structure in Complex with Fitc-Conjugated Gcpii-Specific Inhibitor (pdb code 4x3r). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the Avi-Gcpii Structure in Complex with Fitc-Conjugated Gcpii-Specific Inhibitor, PDB code: 4x3r:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in the Avi-Gcpii Structure in Complex with Fitc-Conjugated Gcpii-Specific Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Avi-Gcpii Structure in Complex with Fitc-Conjugated Gcpii-Specific Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1320 b:56.3 occ:0.40 BR A:6861320 0.0 56.3 0.4 C5 A:6861320 1.9 53.9 0.4 BR A:6861320 2.8 58.7 0.4 C6 A:6861320 2.9 48.8 0.4 C4 A:6861320 2.9 46.9 0.4 C22 A:6861320 3.0 28.6 0.2 C5 A:6861320 3.3 51.4 0.4 O A:HOH1830 3.6 39.9 1.0 C4 A:6861320 3.6 48.5 0.4 C21 A:6861320 3.6 30.6 0.2 C24 A:6861320 3.6 30.0 0.2 O A:LYS207 3.8 25.6 1.0 ND2 A:ASN698 4.0 23.4 1.0 C7 A:6861320 4.2 50.9 0.4 C3 A:6861320 4.2 44.4 0.4 C6 A:6861320 4.2 50.1 0.4 O A:HOH1575 4.5 30.4 1.0 N3 A:6861320 4.6 28.3 0.2 C20 A:6861320 4.6 30.5 0.2 C3 A:6861320 4.7 41.5 0.4 C2 A:6861320 4.7 43.5 0.4 C A:LYS207 4.9 25.4 1.0

Bromine binding site 2 out of 3 in the Avi-Gcpii Structure in Complex with Fitc-Conjugated Gcpii-Specific Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Avi-Gcpii Structure in Complex with Fitc-Conjugated Gcpii-Specific Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1320 b:30.1 occ:0.20 BR A:6861320 0.0 30.1 0.2 C5 A:6861320 1.9 26.0 0.2 CZ A:ARG463 2.3 30.4 0.8 NE A:ARG463 2.3 27.6 0.8 C6 A:6861320 2.7 27.1 0.2 NH1 A:ARG463 2.7 30.0 0.8 NH2 A:ARG463 2.8 28.1 0.8 C4 A:6861320 2.9 25.8 0.2 CD A:ARG463 3.0 27.4 0.8 CG A:ARG463 3.4 24.8 0.2 CD A:ARG463 3.5 24.8 0.2 CG A:ARG536 3.6 25.5 1.0 NE A:ARG534 3.6 20.5 1.0 CG A:ARG463 3.7 28.5 0.8 NE A:ARG463 3.7 25.1 0.2 CG A:ARG534 3.8 21.2 1.0 CD A:ARG534 3.9 22.2 1.0 CD A:ARG536 3.9 25.0 1.0 NE A:ARG536 4.0 23.1 1.0 C7 A:6861320 4.0 25.8 0.2 CZ A:ARG534 4.1 21.4 1.0 OD1 A:ASP465 4.1 25.3 1.0 OD2 A:ASP465 4.2 27.0 1.0 C3 A:6861320 4.2 24.1 0.2 CG A:ASP465 4.3 26.7 1.0 CZ A:ARG536 4.3 21.6 1.0 CB A:ARG463 4.5 26.9 0.8 CZ A:ARG463 4.5 25.5 0.2 O A:HOH1985 4.5 32.7 0.8 NH1 A:ARG534 4.6 20.5 1.0 NH1 A:ARG536 4.6 22.3 1.0 CB A:ARG536 4.6 24.9 1.0 CB A:ARG463 4.6 24.8 0.2 C2 A:6861320 4.6 25.2 0.2 NH2 A:ARG534 4.6 20.4 1.0 O A:ARG463 4.7 23.2 0.2 N A:ARG536 4.7 21.1 1.0 O A:ARG463 4.8 21.9 0.8 CB A:ARG534 4.8 20.5 1.0 C A:ALA535 4.9 22.2 1.0 NH2 A:ARG536 4.9 21.2 1.0 N A:ALA535 5.0 20.7 1.0 C A:ARG534 5.0 21.3 1.0

Bromine binding site 3 out of 3 in the Avi-Gcpii Structure in Complex with Fitc-Conjugated Gcpii-Specific Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Avi-Gcpii Structure in Complex with Fitc-Conjugated Gcpii-Specific Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1320 b:58.7 occ:0.40 BR A:6861320 0.0 58.7 0.4 C5 A:6861320 1.9 51.4 0.4 C5 A:6861320 2.8 53.9 0.4 BR A:6861320 2.8 56.3 0.4 C6 A:6861320 2.8 50.1 0.4 C4 A:6861320 2.9 48.5 0.4 C22 A:6861320 3.1 28.6 0.2 C6 A:6861320 3.3 48.8 0.4 C4 A:6861320 3.3 46.9 0.4 O A:HOH1830 3.7 39.9 1.0 O A:LYS207 3.7 25.6 1.0 C21 A:6861320 3.7 30.6 0.2 CA A:LYS207 3.9 26.2 1.0 N A:SER547 4.0 49.5 1.0 C7 A:6861320 4.1 46.6 0.4 C24 A:6861320 4.1 30.0 0.2 C7 A:6861320 4.1 50.9 0.4 C3 A:6861320 4.2 44.4 0.4 C A:LYS207 4.2 25.4 1.0 C3 A:6861320 4.2 41.5 0.4 CD A:LYS207 4.5 39.3 1.0 C2 A:6861320 4.5 43.5 0.4 N A:LYS207 4.6 25.6 1.0 C2 A:6861320 4.7 43.3 0.4 CB A:LYS207 4.9 27.9 1.0 CA A:SER547 5.0 50.9 1.0

J.Tykvart, J.Schimer, A.Jancarik, J.Barinkova, V.Navratil, J.Starkova, K.Sramkova, J.Konvalinka, P.Majer, P.Sacha. Design of Highly Potent Urea-Based, Exosite-Binding Inhibitors Selective For Glutamate Carboxypeptidase II. J.Med.Chem. V. 58 4357 2015.
ISSN: ISSN 0022-2623
PubMed: 25923815
DOI: 10.1021/ACS.JMEDCHEM.5B00278