Fluorine in PDB 4dsz: Crystal Structure of Dpp-IV with Compound C2

All present enzymatic activity of Crystal Structure of Dpp-IV with Compound C2:
3.4.14.5;

The structure of Crystal Structure of Dpp-IV with Compound C2, PDB code: 4dsz 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)	29.22 / 3.20
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	79.546, 79.546, 290.414, 90.00, 90.00, 120.00
R / Rfree (%)	19 / 26

The binding sites of Fluorine atom in the Crystal Structure of Dpp-IV with Compound C2 (pdb code 4dsz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Dpp-IV with Compound C2, PDB code: 4dsz:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of Dpp-IV with Compound C2


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 C2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F800 b:90.2 occ:1.00 FAG A:DC3800 0.0 90.2 1.0 CAE A:DC3800 1.3 88.4 1.0 CAF A:DC3800 2.3 89.2 1.0 CAD A:DC3800 2.3 89.4 1.0 CAJ A:DC3800 2.8 99.9 1.0 ND2 A:ASN710 3.1 57.6 1.0 NAM A:DC3800 3.3 78.6 1.0 OH A:TYR662 3.5 71.0 1.0 OE2 A:GLU205 3.5 76.9 1.0 NH2 A:ARG125 3.5 63.9 1.0 CAA A:DC3800 3.6 86.2 1.0 CAC A:DC3800 3.6 89.3 1.0 CAK A:DC3800 3.6 84.3 1.0 OG A:SER630 3.7 82.3 1.0 CG A:ASN710 3.7 60.5 1.0 OD1 A:ASN710 3.7 65.7 1.0 CD2 A:HIS740 4.0 86.7 1.0 NE2 A:HIS740 4.0 88.3 1.0 CAB A:DC3800 4.1 89.0 1.0 CAL A:DC3800 4.5 93.3 1.0 CZ A:TYR662 4.6 68.5 1.0 CD A:GLU205 4.6 80.7 1.0 FAH A:DC3800 4.7 81.0 1.0 CZ A:ARG125 4.8 69.6 1.0 CB A:SER630 4.9 82.8 1.0 CB A:ASN710 4.9 60.0 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of Dpp-IV with Compound C2


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 C2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F800 b:81.0 occ:1.00 FAH A:DC3800 0.0 81.0 1.0 CAA A:DC3800 1.3 86.2 1.0 CAF A:DC3800 2.4 89.2 1.0 CAB A:DC3800 2.4 89.0 1.0 FAI A:DC3800 2.8 96.6 1.0 CG2 A:VAL711 2.9 60.0 1.0 CG2 A:VAL656 3.0 65.1 1.0 CE1 A:TYR662 3.5 66.3 1.0 CAE A:DC3800 3.6 88.4 1.0 CAC A:DC3800 3.6 89.3 1.0 CZ A:TYR662 3.7 68.5 1.0 CD1 A:TYR662 3.9 75.0 1.0 OG A:SER630 3.9 82.3 1.0 CE2 A:TYR662 4.1 69.8 1.0 OH A:TYR662 4.1 71.0 1.0 CAD A:DC3800 4.1 89.4 1.0 CG A:TYR662 4.2 73.7 1.0 CB A:VAL656 4.3 69.1 1.0 CB A:VAL711 4.3 62.0 1.0 CD2 A:TYR662 4.3 72.4 1.0 N A:TYR631 4.4 80.0 1.0 CG1 A:VAL711 4.5 54.3 1.0 C A:SER630 4.5 80.1 1.0 FAG A:DC3800 4.7 90.2 1.0 CA A:SER630 4.7 77.7 1.0 CB A:SER630 4.8 82.8 1.0 OD1 A:ASN710 4.9 65.7 1.0 CZ3 A:TRP659 5.0 69.3 1.0 N A:VAL656 5.0 72.0 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of Dpp-IV with Compound C2


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 C2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F800 b:96.6 occ:1.00 FAI A:DC3800 0.0 96.6 1.0 CAB A:DC3800 1.4 89.0 1.0 CAC A:DC3800 2.3 89.3 1.0 CAA A:DC3800 2.4 86.2 1.0 FAH A:DC3800 2.8 81.0 1.0 CE1 A:TYR666 3.3 67.2 1.0 CD2 A:TYR631 3.5 73.5 1.0 CH2 A:TRP659 3.6 68.5 1.0 CAD A:DC3800 3.6 89.4 1.0 CAF A:DC3800 3.7 89.2 1.0 CZ A:TYR666 3.7 71.9 1.0 OH A:TYR666 3.8 77.0 1.0 CZ3 A:TRP659 3.9 69.3 1.0 CB A:TYR631 3.9 68.7 1.0 CD1 A:TYR666 4.0 73.3 1.0 CAE A:DC3800 4.1 88.4 1.0 CG A:TYR631 4.2 70.4 1.0 CA A:TYR631 4.2 71.2 1.0 N A:TYR631 4.2 80.0 1.0 CE2 A:TYR662 4.3 69.8 1.0 CE2 A:TYR631 4.4 84.9 1.0 OG A:SER630 4.5 82.3 1.0 CD2 A:TYR662 4.5 72.4 1.0 CG2 A:VAL656 4.5 65.1 1.0 CE2 A:TYR666 4.6 71.7 1.0 CZ A:TYR662 4.7 68.5 1.0 CAJ A:DC3800 4.7 99.9 1.0 CZ2 A:TRP659 4.8 70.2 1.0 OH A:TYR547 4.8 94.1 1.0 CG A:TYR666 4.9 75.4 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of Dpp-IV with Compound C2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Dpp-IV with Compound C2 within 5.0Å range: probe atom residue distance (Å) B Occ B:F800 b:80.0 occ:1.00 FAG B:DC3800 0.0 80.0 1.0 CAE B:DC3800 1.3 79.3 1.0 CAF B:DC3800 2.3 77.0 1.0 CAD B:DC3800 2.3 82.8 1.0 NAM B:DC3800 2.8 91.7 1.0 CAJ B:DC3800 2.8 85.7 1.0 OE2 B:GLU205 3.1 77.7 1.0 ND2 B:ASN710 3.1 72.3 1.0 OH B:TYR662 3.1 65.8 1.0 CAK B:DC3800 3.3 86.4 1.0 NH2 B:ARG125 3.4 63.7 1.0 OD1 B:ASN710 3.5 70.4 1.0 CAC B:DC3800 3.6 82.4 1.0 CAA B:DC3800 3.6 78.9 1.0 CG B:ASN710 3.7 66.7 1.0 CAB B:DC3800 4.0 80.1 1.0 OG B:SER630 4.1 83.6 1.0 CD B:GLU205 4.2 83.7 1.0 CZ B:TYR662 4.3 67.8 1.0 CAL B:DC3800 4.4 88.5 1.0 CD2 B:HIS740 4.4 75.5 1.0 NE2 B:HIS740 4.5 88.0 1.0 FAH B:DC3800 4.7 74.2 1.0 CZ B:ARG125 4.7 72.9 1.0 OE2 B:GLU206 4.8 83.8 1.0 CG B:GLU205 4.9 75.7 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of Dpp-IV with Compound C2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Dpp-IV with Compound C2 within 5.0Å range: probe atom residue distance (Å) B Occ B:F800 b:74.2 occ:1.00 FAH B:DC3800 0.0 74.2 1.0 CAA B:DC3800 1.3 78.9 1.0 CAB B:DC3800 2.3 80.1 1.0 CAF B:DC3800 2.4 77.0 1.0 FAI B:DC3800 2.6 85.2 1.0 CG2 B:VAL711 2.9 59.7 1.0 CG2 B:VAL656 3.2 61.9 1.0 OG B:SER630 3.5 83.6 1.0 CAC B:DC3800 3.6 82.4 1.0 CAE B:DC3800 3.6 79.3 1.0 CE1 B:TYR662 3.7 62.8 1.0 CZ B:TYR662 3.8 67.8 1.0 CD1 B:TYR662 4.1 63.2 1.0 CAD B:DC3800 4.1 82.8 1.0 OH B:TYR662 4.2 65.8 1.0 CB B:VAL711 4.2 61.6 1.0 CE2 B:TYR662 4.2 62.3 1.0 N B:TYR631 4.3 79.7 1.0 C B:SER630 4.3 82.2 1.0 CB B:VAL656 4.4 70.5 1.0 CA B:SER630 4.4 78.1 1.0 CG1 B:VAL711 4.5 57.0 1.0 CG B:TYR662 4.5 64.4 1.0 CB B:SER630 4.5 82.2 1.0 CD2 B:TYR662 4.6 61.5 1.0 FAG B:DC3800 4.7 80.0 1.0 O B:SER630 4.8 82.4 1.0 NE2 B:HIS740 4.8 88.0 1.0 OD1 B:ASN710 4.8 70.4 1.0 CA B:TYR631 4.9 76.3 1.0 CE1 B:HIS740 4.9 84.2 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of Dpp-IV with Compound C2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Dpp-IV with Compound C2 within 5.0Å range: probe atom residue distance (Å) B Occ B:F800 b:85.2 occ:1.00 FAI B:DC3800 0.0 85.2 1.0 CAB B:DC3800 1.2 80.1 1.0 CAA B:DC3800 2.3 78.9 1.0 CAC B:DC3800 2.3 82.4 1.0 FAH B:DC3800 2.6 74.2 1.0 CAF B:DC3800 3.5 77.0 1.0 CAD B:DC3800 3.5 82.8 1.0 CD2 B:TYR631 3.6 83.2 1.0 CB B:TYR631 3.8 79.5 1.0 CE1 B:TYR666 3.8 82.0 1.0 N B:TYR631 3.9 79.7 1.0 CH2 B:TRP659 3.9 74.0 1.0 CA B:TYR631 3.9 76.3 1.0 CAE B:DC3800 4.0 79.3 1.0 OG B:SER630 4.0 83.6 1.0 CZ B:TYR666 4.1 80.9 1.0 CG B:TYR631 4.1 82.1 1.0 OH B:TYR666 4.1 91.4 1.0 CZ3 B:TRP659 4.3 67.0 1.0 CD1 B:TYR666 4.4 83.1 1.0 CE2 B:TYR662 4.4 62.3 1.0 CG2 B:VAL656 4.5 61.9 1.0 CE2 B:TYR631 4.6 81.3 1.0 OH B:TYR547 4.6 97.8 1.0 C B:SER630 4.6 82.2 1.0 CAJ B:DC3800 4.7 85.7 1.0 CD2 B:TYR662 4.7 61.5 1.0 CZ B:TYR662 4.7 67.8 1.0 CE2 B:TYR666 4.9 74.8 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 C2 To Be Published.