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Chlorine in PDB 4p44: X-Ray Structure of Human Glutamate Carboxypeptidase II (Gcpii) in Complex with A Phosphoramidate Inhibitor Jrb-4-81

Enzymatic activity of X-Ray Structure of Human Glutamate Carboxypeptidase II (Gcpii) in Complex with A Phosphoramidate Inhibitor Jrb-4-81

All present enzymatic activity of X-Ray Structure of Human Glutamate Carboxypeptidase II (Gcpii) in Complex with A Phosphoramidate Inhibitor Jrb-4-81:
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-4-81, PDB code: 4p44 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) 29.51 / 1.75
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 101.505, 130.487, 158.939, 90.00, 90.00, 90.00
R / Rfree (%) 16.3 / 18.7

Other elements in 4p44:

The structure of X-Ray Structure of Human Glutamate Carboxypeptidase II (Gcpii) in Complex with A Phosphoramidate Inhibitor Jrb-4-81 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-4-81 (pdb code 4p44). 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-4-81, PDB code: 4p44:

Chlorine binding site 1 out of 1 in 4p44

Go back to Chlorine Binding Sites List in 4p44
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-4-81


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-4-81 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl817

b:20.3
occ:1.00
 O A:HOH1025 3.1 19.3 1.0
ND2 A:ASN451 3.2 16.6 1.0
NE A:ARG534 3.3 27.1 1.0
N A:ASP453 3.3 15.8 1.0
NH1 A:ARG534 3.4 24.6 1.0
NH2 A:ARG536 3.4 12.1 0.4
CZ A:ARG534 3.8 27.4 1.0
CB A:ARG534 3.8 19.9 1.0
CB A:ASP453 3.8 16.1 1.0
NH2 A:ARG580 3.9 16.6 1.0
CA A:ASP453 4.0 17.6 1.0
CB A:ASN451 4.0 14.4 1.0
CG A:ASN451 4.1 16.4 1.0
N A:ALA452 4.1 15.9 1.0
C A:ASP453 4.2 18.4 1.0
CZ A:ARG536 4.2 21.8 0.5
C A:ASN451 4.2 15.8 1.0
O A:ASP453 4.2 18.8 1.0
NE A:ARG536 4.3 20.6 0.4
CA A:ALA452 4.3 16.5 1.0
C A:ALA452 4.3 16.6 1.0
O A:ASN451 4.3 17.1 1.0
CD A:ARG534 4.4 25.6 1.0
CG A:ARG534 4.5 23.6 1.0
O A:SER454 4.7 20.0 1.0
CZ A:ARG580 4.7 19.5 1.0
CA A:ASN451 4.8 14.3 1.0
CA A:ARG534 4.9 17.5 1.0
O A:ALA535 4.9 21.1 1.0
N A:SER454 4.9 17.8 1.0
N A:ALA535 4.9 18.6 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 11:02:31 2020

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