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Fluorine 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:

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

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total only one binding site of Fluorine 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:

Fluorine binding site 1 out of 1 in 4p44

Go back to Fluorine Binding Sites List in 4p44
Fluorine 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 Fluorine with other atoms in the F 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:F818

b:56.2
occ:1.00
 FAM A:2F7818 0.0 56.2 1.0
CBE A:2F7818 1.3 55.6 1.0
CAN A:2F7818 2.3 55.7 1.0
CAO A:2F7818 2.4 55.2 1.0
N A:LYS207 3.1 18.6 1.0
N A:VAL208 3.2 19.5 1.0
O A:VAL208 3.3 18.1 1.0
C A:LYS207 3.3 19.4 1.0
C A:GLY206 3.3 19.4 1.0
CAP A:2F7818 3.5 55.1 1.0
C A:VAL208 3.5 17.8 1.0
O A:HOH1030 3.6 17.5 1.0
CAQ A:2F7818 3.6 54.2 1.0
O A:HOH1503 3.7 44.6 1.0
CA A:LYS207 3.7 19.8 1.0
CA A:GLY206 3.7 18.3 1.0
CA A:VAL208 3.8 19.0 1.0
O A:LYS207 3.9 20.7 1.0
O A:GLY206 3.9 19.8 1.0
CE2 A:TYR700 4.0 18.1 1.0
CBF A:2F7818 4.1 53.3 1.0
CD2 A:TYR700 4.2 18.1 1.0
O A:HOH1061 4.3 20.9 1.0
N A:PHE209 4.3 17.6 1.0
N A:GLY206 4.3 19.1 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: Thu Aug 1 04:45:51 2024

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