Zinc 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:

Bromine	(Br)	3 atoms
Calcium	(Ca)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Zinc 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 Zinc atom.
In total 2 binding sites of Zinc where determined in the Avi-Gcpii Structure in Complex with Fitc-Conjugated Gcpii-Specific Inhibitor, PDB code: 4x3r:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Avi-Gcpii Structure in Complex with Fitc-Conjugated Gcpii-Specific Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn 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:Zn1301 b:19.8 occ:1.00 O A:HOH1560 1.8 19.8 1.0 OD1 A:ASP387 2.0 20.9 1.0 OD2 A:ASP453 2.0 19.3 1.0 NE2 A:HIS377 2.0 17.8 1.0 CG A:ASP453 2.7 20.1 1.0 OD1 A:ASP453 2.8 22.1 1.0 CG A:ASP387 2.9 20.4 1.0 CE1 A:HIS377 2.9 18.7 1.0 CD2 A:HIS377 3.1 17.8 1.0 OD2 A:ASP387 3.2 20.1 1.0 ZN A:ZN1302 3.3 20.1 1.0 OE2 A:GLU425 3.6 17.4 1.0 OE1 A:GLU424 3.7 16.1 1.0 CD A:GLU424 4.1 18.5 1.0 ND1 A:HIS377 4.1 18.6 1.0 OE2 A:GLU424 4.1 16.2 1.0 CG A:HIS377 4.2 16.3 1.0 CB A:ASP453 4.2 18.8 1.0 ND2 A:ASN519 4.2 19.6 1.0 CB A:ASP387 4.3 21.8 1.0 CD A:GLU425 4.3 17.6 1.0 CB A:PRO388 4.3 18.0 1.0 C14 A:6861320 4.4 21.7 0.4 C14 A:6861320 4.4 21.3 0.4 O7 A:6861320 4.5 18.9 0.4 O7 A:6861320 4.5 19.1 0.4 N1 A:6861320 4.6 20.6 0.4 N1 A:6861320 4.6 20.1 0.4 CA A:PRO388 4.6 18.3 1.0 C14 A:6861320 4.6 16.4 0.2 OE1 A:GLU425 4.7 18.4 1.0 CA A:ASP387 4.7 20.6 1.0 N1 A:6861320 4.7 16.8 0.2 C A:ASP387 4.7 19.2 1.0 N A:PRO388 4.7 18.1 1.0 O7 A:6861320 4.7 15.2 0.2 OG A:SER454 4.8 20.2 1.0 N2 A:6861320 4.8 20.5 0.4 N2 A:6861320 4.8 20.3 0.4 O A:HOH1554 4.8 26.4 1.0 C12 A:6861320 4.9 22.7 0.4 C12 A:6861320 4.9 21.9 0.4 N2 A:6861320 4.9 15.7 0.2 C12 A:6861320 4.9 18.1 0.2 CG A:GLU424 5.0 18.2 1.0

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


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn 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:Zn1302 b:20.1 occ:1.00 O A:HOH1560 2.0 19.8 1.0 OD2 A:ASP387 2.0 20.1 1.0 NE2 A:HIS553 2.1 19.0 1.0 OE2 A:GLU425 2.1 17.4 1.0 OE1 A:GLU425 2.4 18.4 1.0 O7 A:6861320 2.5 18.9 0.4 O7 A:6861320 2.5 19.1 0.4 CD A:GLU425 2.6 17.6 1.0 O7 A:6861320 2.7 15.2 0.2 CE1 A:HIS553 3.0 18.9 1.0 CG A:ASP387 3.0 20.4 1.0 CD2 A:HIS553 3.1 17.9 1.0 ZN A:ZN1301 3.3 19.8 1.0 C14 A:6861320 3.3 21.7 0.4 C14 A:6861320 3.3 21.3 0.4 OD1 A:ASP387 3.3 20.9 1.0 C14 A:6861320 3.4 16.4 0.2 N2 A:6861320 3.8 20.5 0.4 N2 A:6861320 3.8 20.3 0.4 N2 A:6861320 3.9 15.7 0.2 CE1 A:TYR552 4.0 19.2 1.0 C15 A:6861320 4.0 21.3 0.4 C15 A:6861320 4.0 21.2 0.4 C15 A:6861320 4.0 15.9 0.2 OE1 A:GLU424 4.1 16.1 1.0 O A:HOH1532 4.1 18.0 1.0 ND1 A:HIS553 4.1 19.8 1.0 CG A:GLU425 4.1 18.1 1.0 N1 A:6861320 4.2 20.6 0.4 N1 A:6861320 4.2 20.1 0.4 CG A:HIS553 4.2 18.4 1.0 N1 A:6861320 4.3 16.8 0.2 OH A:TYR552 4.3 19.3 1.0 CB A:ASP387 4.3 21.8 1.0 C12 A:6861320 4.5 22.7 0.4 CZ A:TYR552 4.5 18.3 1.0 C12 A:6861320 4.5 21.9 0.4 C19 A:6861320 4.6 21.6 0.4 C19 A:6861320 4.6 21.6 0.4 C12 A:6861320 4.6 18.1 0.2 NE2 A:HIS377 4.6 17.8 1.0 C19 A:6861320 4.6 15.9 0.2 CD1 A:TRP381 4.7 21.5 1.0 CE1 A:HIS377 4.7 18.7 1.0 O5 A:6861320 4.8 20.4 0.4 O5 A:6861320 4.8 20.4 0.4 NE1 A:TRP381 4.8 20.7 1.0 O5 A:6861320 4.8 15.3 0.2 OD2 A:ASP453 4.9 19.3 1.0 CD1 A:TYR552 4.9 21.7 1.0 CD A:GLU424 5.0 18.5 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