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Chlorine in PDB 4p45: X-Ray Structure of Human Glutamate Carboxypeptidase II (Gcpii) in Complex with A Phosphoramidate Inhibitor Jrb-4-73

Enzymatic activity of X-Ray Structure of Human Glutamate Carboxypeptidase II (Gcpii) in Complex with A Phosphoramidate Inhibitor Jrb-4-73

All present enzymatic activity of X-Ray Structure of Human Glutamate Carboxypeptidase II (Gcpii) in Complex with A Phosphoramidate Inhibitor Jrb-4-73:
3.4.17.21;

Protein crystallography data

The structure of X-Ray Structure of Human Glutamate Carboxypeptidase II (Gcpii) in Complex with A Phosphoramidate Inhibitor Jrb-4-73, PDB code: 4p45 was solved by Z.Novakova, C.Barinka, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.18 / 1.87
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 101.436, 130.310, 158.752, 90.00, 90.00, 90.00
R / Rfree (%) 16.2 / 19.3

Other elements in 4p45:

The structure of X-Ray Structure of Human Glutamate Carboxypeptidase II (Gcpii) in Complex with A Phosphoramidate Inhibitor Jrb-4-73 also contains other interesting chemical elements:

Fluorine (F) 1 atom
Zinc (Zn) 2 atoms
Calcium (Ca) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the X-Ray Structure of Human Glutamate Carboxypeptidase II (Gcpii) in Complex with A Phosphoramidate Inhibitor Jrb-4-73 (pdb code 4p45). 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 X-Ray Structure of Human Glutamate Carboxypeptidase II (Gcpii) in Complex with A Phosphoramidate Inhibitor Jrb-4-73, PDB code: 4p45:

Chlorine binding site 1 out of 1 in 4p45

Go back to Chlorine Binding Sites List in 4p45
Chlorine binding site 1 out of 1 in the X-Ray Structure of Human Glutamate Carboxypeptidase II (Gcpii) in Complex with A Phosphoramidate Inhibitor Jrb-4-73


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Structure of Human Glutamate Carboxypeptidase II (Gcpii) in Complex with A Phosphoramidate Inhibitor Jrb-4-73 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl821

b:21.0
occ:1.00
 O A:HOH1021 3.1 22.3 1.0
ND2 A:ASN451 3.2 14.4 1.0
NE A:ARG534 3.3 22.9 1.0
N A:ASP453 3.3 16.4 1.0
NH1 A:ARG534 3.4 20.5 1.0
NH1 A:ARG536 3.6 14.8 0.7
CD A:ARG536 3.6 20.7 0.3
CZ A:ARG534 3.8 23.3 1.0
CB A:ASP453 3.8 16.6 1.0
CB A:ARG534 3.8 16.8 1.0
NH2 A:ARG580 3.9 15.9 1.0
CA A:ASP453 4.0 16.8 1.0
CB A:ASN451 4.0 12.3 1.0
NE A:ARG536 4.0 19.4 0.3
CG A:ARG536 4.0 21.3 0.3
CG A:ASN451 4.1 14.0 1.0
N A:ALA452 4.2 16.2 1.0
C A:ASP453 4.2 17.8 1.0
C A:ASN451 4.2 15.4 1.0
O A:ASP453 4.3 18.3 1.0
C A:ALA452 4.3 17.1 1.0
CA A:ALA452 4.3 16.9 1.0
CZ A:ARG536 4.3 24.1 0.7
O A:ASN451 4.4 16.5 1.0
CD A:ARG534 4.4 23.4 1.0
NE A:ARG536 4.4 22.7 0.7
CZ A:ARG536 4.5 18.6 0.3
CG A:ARG534 4.5 20.3 1.0
NH2 A:ARG536 4.6 18.3 0.3
O A:SER454 4.7 19.2 1.0
CZ A:ARG580 4.7 19.3 1.0
CA A:ASN451 4.8 14.1 1.0
CA A:ARG534 4.9 16.1 1.0
O A:ALA535 4.9 17.8 1.0
N A:SER454 4.9 16.9 1.0
N A:ALA535 5.0 18.2 1.0

Reference:

Z.Novakova, C.Barinka. The Importance of the Non-Pharmacophore Pocket of Glutamate Carboxypeptidase II For the Design of Small-Molecule Inhibitors To Be Published.
Page generated: Sat Dec 12 11:02:33 2020

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