Fluorine in PDB 4dsa: Crystal Structure of Dpp-IV with Compound C1

All present enzymatic activity of Crystal Structure of Dpp-IV with Compound C1:
3.4.14.5;

The structure of Crystal Structure of Dpp-IV with Compound C1, PDB code: 4dsa was solved by B.Xiong, L.R.Zhu, D.Q.Chen, Y.L.Zhao, F.Jiang, J.K.Shen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.37 / 3.25
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	78.676, 78.676, 289.849, 90.00, 90.00, 120.00
R / Rfree (%)	19.8 / 26.6

The binding sites of Fluorine atom in the Crystal Structure of Dpp-IV with Compound C1 (pdb code 4dsa). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Dpp-IV with Compound C1, PDB code: 4dsa:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Dpp-IV with Compound C1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Dpp-IV with Compound C1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F800 b:0.9 occ:1.00 FAS A:D1C800 0.0 0.9 1.0 CAQ A:D1C800 1.4 0.3 1.0 CAP A:D1C800 2.4 0.8 1.0 CAR A:D1C800 2.4 0.3 1.0 NAY A:D1C800 2.7 0.2 1.0 CAV A:D1C800 2.8 0.6 1.0 ND2 A:ASN710 3.0 0.8 1.0 OE2 A:GLU205 3.1 0.5 1.0 OH A:TYR662 3.2 97.3 1.0 CAW A:D1C800 3.3 0.1 1.0 NH2 A:ARG125 3.5 0.8 1.0 CAM A:D1C800 3.7 0.8 1.0 CAO A:D1C800 3.7 98.0 1.0 CG A:ASN710 3.7 98.1 1.0 OD1 A:ASN710 3.7 87.2 1.0 NAZ A:D1C800 3.9 0.2 1.0 CAN A:D1C800 4.2 0.1 1.0 CAX A:D1C800 4.3 0.1 1.0 OG A:SER630 4.3 0.3 1.0 CD A:GLU205 4.3 0.0 1.0 CD2 A:HIS740 4.4 1.0 1.0 CZ A:TYR662 4.4 100.0 1.0 NE2 A:HIS740 4.4 0.6 1.0 CZ A:ARG125 4.7 0.4 1.0 FAT A:D1C800 4.8 0.3 1.0 OE2 A:GLU206 4.9 0.9 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Dpp-IV with Compound C1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Dpp-IV with Compound C1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F800 b:0.3 occ:1.00 FAT A:D1C800 0.0 0.3 1.0 CAM A:D1C800 1.3 0.8 1.0 CAN A:D1C800 2.3 0.1 1.0 CAR A:D1C800 2.4 0.3 1.0 FAU A:D1C800 2.5 0.9 1.0 CG2 A:VAL656 2.9 0.9 1.0 CG2 A:VAL711 3.0 95.9 1.0 OG A:SER630 3.3 0.3 1.0 CAO A:D1C800 3.6 98.0 1.0 CAQ A:D1C800 3.6 0.3 1.0 CZ A:TYR662 4.0 100.0 1.0 N A:TYR631 4.0 0.2 1.0 CE1 A:TYR662 4.1 96.7 1.0 CAP A:D1C800 4.1 0.8 1.0 C A:SER630 4.1 0.5 1.0 CB A:VAL656 4.2 0.8 1.0 OH A:TYR662 4.3 97.3 1.0 CA A:SER630 4.3 0.2 1.0 CE2 A:TYR662 4.3 94.8 1.0 CB A:SER630 4.3 0.1 1.0 CB A:VAL711 4.4 0.0 1.0 CD1 A:TYR662 4.5 0.4 1.0 O A:SER630 4.6 1.0 1.0 CA A:TYR631 4.7 0.6 1.0 CG1 A:VAL711 4.7 98.4 1.0 CD2 A:TYR662 4.7 91.0 1.0 N A:VAL656 4.7 0.0 1.0 CG A:TYR662 4.8 99.5 1.0 NE2 A:HIS740 4.8 0.6 1.0 FAS A:D1C800 4.8 0.9 1.0 CE1 A:HIS740 5.0 0.8 1.0 CA A:VAL656 5.0 0.9 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Dpp-IV with Compound C1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Dpp-IV with Compound C1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F800 b:0.9 occ:1.00 FAU A:D1C800 0.0 0.9 1.0 CAN A:D1C800 1.3 0.1 1.0 CAM A:D1C800 2.2 0.8 1.0 CAO A:D1C800 2.3 98.0 1.0 FAT A:D1C800 2.5 0.3 1.0 CD2 A:TYR631 3.4 0.1 1.0 CAR A:D1C800 3.5 0.3 1.0 CAP A:D1C800 3.6 0.8 1.0 CB A:TYR631 3.6 0.2 1.0 N A:TYR631 3.8 0.2 1.0 CE1 A:TYR666 3.8 0.6 1.0 CA A:TYR631 3.8 0.6 1.0 OH A:TYR666 3.9 0.2 1.0 CH2 A:TRP659 4.0 0.8 1.0 CG A:TYR631 4.0 0.7 1.0 OG A:SER630 4.0 0.3 1.0 CAQ A:D1C800 4.0 0.3 1.0 CZ A:TYR666 4.0 0.1 1.0 CG2 A:VAL656 4.2 0.9 1.0 CZ3 A:TRP659 4.3 0.4 1.0 CE2 A:TYR662 4.5 94.8 1.0 CE2 A:TYR631 4.5 0.9 1.0 CD1 A:TYR666 4.6 1.0 1.0 C A:SER630 4.6 0.5 1.0 OH A:TYR547 4.6 0.8 1.0 CAV A:D1C800 4.7 0.6 1.0 CD2 A:TYR662 4.8 91.0 1.0 CZ A:TYR662 4.8 100.0 1.0

B.Xiong, L.R.Zhu, D.Q.Chen, Y.L.Zhao, F.Jiang, J.K.Shen. Crystal Structure of Dpp-IV with Compound C1 To Be Published.