Fluorine in PDB 4jyw: X-Ray Structure of Human Glutamate Carboxypeptidase II (Gcpii) in Complex with CTT1057

All present enzymatic activity of X-Ray Structure of Human Glutamate Carboxypeptidase II (Gcpii) in Complex with CTT1057:
3.4.17.21;

The structure of X-Ray Structure of Human Glutamate Carboxypeptidase II (Gcpii) in Complex with CTT1057, PDB code: 4jyw was solved by C.Barinka, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.71 / 1.73
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	102.625, 130.326, 158.305, 90.00, 90.00, 90.00
R / Rfree (%)	15.8 / 18.1

The structure of X-Ray Structure of Human Glutamate Carboxypeptidase II (Gcpii) in Complex with CTT1057 also contains other interesting chemical elements:

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

The binding sites of Fluorine atom in the X-Ray Structure of Human Glutamate Carboxypeptidase II (Gcpii) in Complex with CTT1057 (pdb code 4jyw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the X-Ray Structure of Human Glutamate Carboxypeptidase II (Gcpii) in Complex with CTT1057, PDB code: 4jyw:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the X-Ray Structure of Human Glutamate Carboxypeptidase II (Gcpii) in Complex with CTT1057


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 CTT1057 within 5.0Å range: probe atom residue distance (Å) B Occ A:F822 b:34.3 occ:0.50 FAN A:T57822 0.0 34.3 0.5 CBQ A:T57822 1.5 32.3 0.5 CAP A:T57822 1.5 29.3 0.5 CBQ A:T57822 1.8 29.0 0.5 FAN A:T57822 2.0 30.2 0.5 CAO A:T57822 2.5 32.2 0.5 CAP A:T57822 2.5 31.2 0.5 CAR A:T57822 2.8 29.0 0.5 O A:LYS500 3.1 27.0 1.0 CAO A:T57822 3.2 28.4 0.5 OD1 A:ASN540 3.4 26.0 1.0 CG A:GLU542 3.5 41.6 1.0 O A:HOH1525 3.7 25.0 1.0 CAQ A:T57822 3.7 30.5 0.5 CAR A:T57822 3.8 30.3 0.5 CBR A:T57822 3.9 27.3 0.5 CAQ A:T57822 4.0 26.5 0.5 N A:TRP541 4.2 24.9 1.0 CG A:ASN540 4.3 25.8 1.0 CE2 A:TYR460 4.3 24.8 1.0 CBR A:T57822 4.3 27.9 0.5 C A:LYS500 4.3 26.7 1.0 O A:HOH1492 4.3 24.7 1.0 CB A:GLU542 4.3 36.9 1.0 N A:GLU542 4.4 32.0 1.0 CA A:SER501 4.4 24.6 1.0 OE2 A:GLU542 4.5 47.5 1.0 CD A:GLU542 4.5 48.1 1.0 CA A:ASN540 4.6 23.2 1.0 CB A:SER501 4.7 23.7 1.0 OG A:SER501 4.7 23.3 1.0 C A:ASN540 4.8 24.2 1.0 N A:SER501 4.8 25.1 1.0 CD2 A:TYR460 4.9 23.5 1.0 ND2 A:ASN540 5.0 24.6 1.0

Fluorine binding site 2 out of 2 in the X-Ray Structure of Human Glutamate Carboxypeptidase II (Gcpii) in Complex with CTT1057


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Structure of Human Glutamate Carboxypeptidase II (Gcpii) in Complex with CTT1057 within 5.0Å range: probe atom residue distance (Å) B Occ A:F822 b:30.2 occ:0.50 FAN A:T57822 0.0 30.2 0.5 CBQ A:T57822 1.4 29.0 0.5 CAP A:T57822 1.5 31.2 0.5 CBQ A:T57822 1.9 32.3 0.5 FAN A:T57822 2.0 34.3 0.5 CAO A:T57822 2.4 28.4 0.5 CAP A:T57822 2.5 29.3 0.5 CAR A:T57822 2.9 30.3 0.5 O A:LYS500 3.0 27.0 1.0 CE2 A:TYR460 3.2 24.8 1.0 CAO A:T57822 3.3 32.2 0.5 CD2 A:TYR460 3.5 23.5 1.0 CG2 A:THR461 3.6 19.9 1.0 CAQ A:T57822 3.7 26.5 0.5 CAR A:T57822 3.8 29.0 0.5 C A:LYS500 3.8 26.7 1.0 CB A:SER501 3.8 23.7 1.0 CBR A:T57822 3.9 27.9 0.5 CA A:SER501 4.0 24.6 1.0 CAQ A:T57822 4.0 30.5 0.5 OG A:SER501 4.1 23.3 1.0 OD1 A:ASN540 4.1 26.0 1.0 O A:LYS539 4.1 20.1 1.0 O A:HOH1525 4.1 25.0 1.0 CA A:ASN540 4.2 23.2 1.0 CBR A:T57822 4.2 27.3 0.5 N A:SER501 4.3 25.1 1.0 CZ A:TYR460 4.4 29.6 1.0 N A:TRP541 4.5 24.9 1.0 CB A:LYS500 4.6 26.4 1.0 CG A:ASN540 4.6 25.8 1.0 CA A:LYS500 4.8 27.0 1.0 CB A:THR461 4.8 20.6 1.0 OH A:TYR460 4.8 33.3 1.0 CG A:TYR460 4.9 22.4 1.0 CB A:ASN540 4.9 23.4 1.0 C A:ASN540 4.9 24.2 1.0 C A:LYS539 5.0 20.2 1.0 N A:ASN540 5.0 21.1 1.0

T.Ganguly, S.Dannoon, J.G.Geruntho, M.R.Hopkins, S.Murphy, H.Cahaya, J.E.Blecha, S.Jivan, C.Barinka, E.F.Jones, H.F.Vanbrocklin, C.E.Berkman. A High Affinity 18F-Labeled Phosphoramidate Peptidomimetic Inhibitor As A Psma-Targeted Pet Imaging Agent For Prostate Cancer To Be Published.