Fluorine in PDB 8wuz: Development of 2-Imino-2,3,5,6,7,8-Hexahydropyrido[4,3-D]Pyrimidin- 4(1H)-One Derivatives As Human Caseinolytic Peptidase P (Hclpp) Activators

All present enzymatic activity of Development of 2-Imino-2,3,5,6,7,8-Hexahydropyrido[4,3-D]Pyrimidin- 4(1H)-One Derivatives As Human Caseinolytic Peptidase P (Hclpp) Activators:
3.4.21.92;

The structure of Development of 2-Imino-2,3,5,6,7,8-Hexahydropyrido[4,3-D]Pyrimidin- 4(1H)-One Derivatives As Human Caseinolytic Peptidase P (Hclpp) Activators, PDB code: 8wuz was solved by J.-X.Jiang, H.Ding, M.-R.Chen, M.-L.Lu, H.-Y.Sun, Y.-B.Xiao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.75 / 2.90
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	148.277, 184.938, 163.222, 90, 90, 90
R / Rfree (%)	23.3 / 27.6

The structure of Development of 2-Imino-2,3,5,6,7,8-Hexahydropyrido[4,3-D]Pyrimidin- 4(1H)-One Derivatives As Human Caseinolytic Peptidase P (Hclpp) Activators also contains other interesting chemical elements:

Bromine

(Br)

8 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 28;

Binding sites:

The binding sites of Fluorine atom in the Development of 2-Imino-2,3,5,6,7,8-Hexahydropyrido[4,3-D]Pyrimidin- 4(1H)-One Derivatives As Human Caseinolytic Peptidase P (Hclpp) Activators (pdb code 8wuz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 28 binding sites of Fluorine where determined in the Development of 2-Imino-2,3,5,6,7,8-Hexahydropyrido[4,3-D]Pyrimidin- 4(1H)-One Derivatives As Human Caseinolytic Peptidase P (Hclpp) Activators, PDB code: 8wuz:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 28 in the Development of 2-Imino-2,3,5,6,7,8-Hexahydropyrido[4,3-D]Pyrimidin- 4(1H)-One Derivatives As Human Caseinolytic Peptidase P (Hclpp) Activators


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Development of 2-Imino-2,3,5,6,7,8-Hexahydropyrido[4,3-D]Pyrimidin- 4(1H)-One Derivatives As Human Caseinolytic Peptidase P (Hclpp) Activators within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:35.6 occ:1.00 F07 A:XFU301 0.0 35.6 1.0 C01 A:XFU301 1.3 35.3 1.0 C02 A:XFU301 2.3 35.5 1.0 C06 A:XFU301 2.4 35.1 1.0 CG2 A:VAL148 3.2 37.4 1.0 CE2 A:TYR118 3.4 34.8 1.0 CD2 A:TYR118 3.5 34.7 1.0 C03 A:XFU301 3.6 35.9 1.0 C05 A:XFU301 3.6 35.5 1.0 CZ A:TYR118 3.8 34.8 1.0 CG2 B:ILE100 3.9 21.5 1.0 CG A:TYR118 4.0 34.2 1.0 CG1 A:VAL148 4.0 37.7 1.0 C04 A:XFU301 4.1 35.9 1.0 CD1 B:LEU104 4.1 21.9 1.0 CB A:VAL148 4.2 37.4 1.0 CE1 A:TYR118 4.2 34.5 1.0 CD1 A:TYR118 4.3 34.1 1.0 CD1 A:LEU170 4.3 22.6 1.0 OH A:TYR118 4.4 35.1 1.0 OG1 B:THR135 4.6 31.1 1.0 CE A:MET88 4.7 48.8 1.0 CB A:TYR118 4.8 33.9 1.0 C08 A:XFU301 4.9 35.6 1.0

Fluorine binding site 2 out of 28 in the Development of 2-Imino-2,3,5,6,7,8-Hexahydropyrido[4,3-D]Pyrimidin- 4(1H)-One Derivatives As Human Caseinolytic Peptidase P (Hclpp) Activators


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Development of 2-Imino-2,3,5,6,7,8-Hexahydropyrido[4,3-D]Pyrimidin- 4(1H)-One Derivatives As Human Caseinolytic Peptidase P (Hclpp) Activators within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:37.2 occ:1.00 F31 A:XFU301 0.0 37.2 1.0 C32 A:XFU301 1.3 37.2 1.0 F34 A:XFU301 2.2 37.0 1.0 F33 A:XFU301 2.2 37.5 1.0 C28 A:XFU301 2.4 37.0 1.0 C29 A:XFU301 2.7 36.8 1.0 CD2 A:LEU79 2.8 37.5 1.0 CG A:LEU79 3.3 37.5 1.0 C27 A:XFU301 3.6 37.3 1.0 CA A:LEU79 4.0 37.5 1.0 CB B:PHE105 4.0 30.5 1.0 C30 A:XFU301 4.1 36.8 1.0 CB A:LEU79 4.2 37.4 1.0 N A:LEU79 4.2 37.6 1.0 O B:ALA101 4.2 23.9 1.0 CA B:PHE105 4.3 30.5 1.0 CG A:ARG78 4.4 42.3 1.0 N B:PHE105 4.4 30.1 1.0 NH1 A:ARG78 4.4 42.5 1.0 O A:ILE75 4.5 32.6 1.0 C A:ARG78 4.5 41.3 1.0 CD1 A:LEU79 4.6 37.1 1.0 O A:ARG78 4.6 41.6 1.0 CD1 A:ILE75 4.7 33.6 1.0 C26 A:XFU301 4.7 37.2 1.0 CG A:GLU82 4.9 32.1 1.0 C B:LEU104 4.9 22.6 1.0 C25 A:XFU301 4.9 36.9 1.0 CG1 A:ILE75 5.0 33.0 1.0 CB A:ARG78 5.0 41.8 1.0

Fluorine binding site 3 out of 28 in the Development of 2-Imino-2,3,5,6,7,8-Hexahydropyrido[4,3-D]Pyrimidin- 4(1H)-One Derivatives As Human Caseinolytic Peptidase P (Hclpp) Activators


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Development of 2-Imino-2,3,5,6,7,8-Hexahydropyrido[4,3-D]Pyrimidin- 4(1H)-One Derivatives As Human Caseinolytic Peptidase P (Hclpp) Activators within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:37.5 occ:1.00 F33 A:XFU301 0.0 37.5 1.0 C32 A:XFU301 1.3 37.2 1.0 F34 A:XFU301 2.2 37.0 1.0 F31 A:XFU301 2.2 37.2 1.0 C28 A:XFU301 2.4 37.0 1.0 C27 A:XFU301 2.8 37.3 1.0 NH1 A:ARG78 3.1 42.5 1.0 CB B:PHE105 3.2 30.5 1.0 CD1 B:PHE105 3.2 31.1 1.0 CA B:PHE105 3.4 30.5 1.0 CG A:ARG78 3.5 42.3 1.0 C29 A:XFU301 3.5 36.8 1.0 CZ A:ARG78 3.5 43.1 1.0 CG B:PHE105 3.7 30.9 1.0 NH2 A:ARG78 4.1 43.7 1.0 NE A:ARG78 4.1 43.0 1.0 C26 A:XFU301 4.1 37.2 1.0 N B:PHE105 4.2 30.1 1.0 OG B:SER108 4.4 43.8 1.0 CD A:ARG78 4.4 42.5 1.0 CE1 B:PHE105 4.4 31.4 1.0 C B:PHE105 4.6 30.8 1.0 CB A:ARG78 4.6 41.8 1.0 C30 A:XFU301 4.7 36.8 1.0 O B:PHE105 4.7 31.0 1.0 O B:LEU104 4.8 23.1 1.0 CG A:GLU82 4.8 32.1 1.0 CD1 A:ILE75 4.8 33.6 1.0 C B:LEU104 4.8 22.6 1.0 O A:ARG78 4.9 41.6 1.0 C25 A:XFU301 4.9 36.9 1.0 CD2 A:LEU79 4.9 37.5 1.0 C A:ARG78 5.0 41.3 1.0

Fluorine binding site 4 out of 28 in the Development of 2-Imino-2,3,5,6,7,8-Hexahydropyrido[4,3-D]Pyrimidin- 4(1H)-One Derivatives As Human Caseinolytic Peptidase P (Hclpp) Activators


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Development of 2-Imino-2,3,5,6,7,8-Hexahydropyrido[4,3-D]Pyrimidin- 4(1H)-One Derivatives As Human Caseinolytic Peptidase P (Hclpp) Activators within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:37.0 occ:1.00 F34 A:XFU301 0.0 37.0 1.0 C32 A:XFU301 1.3 37.2 1.0 F33 A:XFU301 2.2 37.5 1.0 F31 A:XFU301 2.2 37.2 1.0 C28 A:XFU301 2.3 37.0 1.0 NH1 A:ARG78 2.5 42.5 1.0 O A:ARG78 3.0 41.6 1.0 C27 A:XFU301 3.0 37.3 1.0 CG A:GLU82 3.1 32.1 1.0 CG A:ARG78 3.2 42.3 1.0 C29 A:XFU301 3.3 36.8 1.0 C A:ARG78 3.4 41.3 1.0 CZ A:ARG78 3.5 43.1 1.0 CA A:LEU79 3.6 37.5 1.0 N A:LEU79 3.6 37.6 1.0 CD A:ARG78 3.9 42.5 1.0 CD2 A:LEU79 3.9 37.5 1.0 CB A:GLU82 4.0 31.5 1.0 NE A:ARG78 4.1 43.0 1.0 CB A:ARG78 4.1 41.8 1.0 C26 A:XFU301 4.3 37.2 1.0 CD A:GLU82 4.3 32.5 1.0 CA A:ARG78 4.4 41.6 1.0 CG A:LEU79 4.4 37.5 1.0 NH2 A:ARG78 4.5 43.7 1.0 C30 A:XFU301 4.5 36.8 1.0 CB A:LEU79 4.5 37.4 1.0 C A:LEU79 4.6 37.1 1.0 OE2 A:GLU82 4.6 32.8 1.0 O A:LEU79 4.8 37.1 1.0 C25 A:XFU301 4.9 36.9 1.0 N A:GLU82 4.9 31.4 1.0

Fluorine binding site 5 out of 28 in the Development of 2-Imino-2,3,5,6,7,8-Hexahydropyrido[4,3-D]Pyrimidin- 4(1H)-One Derivatives As Human Caseinolytic Peptidase P (Hclpp) Activators


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Development of 2-Imino-2,3,5,6,7,8-Hexahydropyrido[4,3-D]Pyrimidin- 4(1H)-One Derivatives As Human Caseinolytic Peptidase P (Hclpp) Activators within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:42.4 occ:1.00 F07 B:XFU301 0.0 42.4 1.0 C01 B:XFU301 1.3 42.5 1.0 C02 B:XFU301 2.3 42.4 1.0 C06 B:XFU301 2.4 42.5 1.0 CG1 B:VAL148 3.5 32.9 1.0 C03 B:XFU301 3.6 42.9 1.0 CE2 B:TYR118 3.6 26.5 1.0 C05 B:XFU301 3.6 42.7 1.0 CD2 B:TYR118 3.7 26.4 1.0 CZ B:TYR118 3.8 26.7 1.0 CG2 D:ILE100 3.9 23.8 1.0 CG B:TYR118 4.0 26.3 1.0 CE1 B:TYR118 4.1 26.6 1.0 C04 B:XFU301 4.1 43.0 1.0 CD1 B:TYR118 4.2 26.5 1.0 CD1 D:LEU104 4.2 32.7 1.0 OH B:TYR118 4.4 26.4 1.0 CB B:VAL148 4.4 33.0 1.0 CG2 B:VAL148 4.5 32.8 1.0 OG1 D:THR135 4.8 30.4 1.0 CB B:TYR118 4.8 26.2 1.0 CD1 B:LEU170 4.9 29.9 1.0 C08 B:XFU301 5.0 43.0 1.0

Fluorine binding site 6 out of 28 in the Development of 2-Imino-2,3,5,6,7,8-Hexahydropyrido[4,3-D]Pyrimidin- 4(1H)-One Derivatives As Human Caseinolytic Peptidase P (Hclpp) Activators


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Development of 2-Imino-2,3,5,6,7,8-Hexahydropyrido[4,3-D]Pyrimidin- 4(1H)-One Derivatives As Human Caseinolytic Peptidase P (Hclpp) Activators within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:42.0 occ:1.00 F31 B:XFU301 0.0 42.0 1.0 C32 B:XFU301 1.3 41.7 1.0 F33 B:XFU301 2.2 41.5 1.0 F34 B:XFU301 2.2 41.3 1.0 C28 B:XFU301 2.3 41.6 1.0 C29 B:XFU301 3.1 41.6 1.0 O B:ARG78 3.2 35.8 1.0 C27 B:XFU301 3.2 41.7 1.0 CG B:ARG78 3.3 35.5 1.0 C B:ARG78 3.3 35.5 1.0 CD2 B:LEU79 3.4 43.4 1.0 CA B:LEU79 3.4 42.9 1.0 N B:LEU79 3.4 42.9 1.0 CG B:GLU82 3.5 38.5 1.0 NH1 B:ARG78 3.5 35.8 1.0 CG B:LEU79 4.0 43.4 1.0 CB B:ARG78 4.0 35.3 1.0 CZ B:ARG78 4.1 36.0 1.0 CB B:LEU79 4.2 43.2 1.0 CA B:ARG78 4.3 35.2 1.0 CD B:ARG78 4.3 35.4 1.0 C30 B:XFU301 4.4 41.9 1.0 NE B:ARG78 4.4 35.9 1.0 CB B:GLU82 4.4 38.6 1.0 C26 B:XFU301 4.4 42.0 1.0 C B:LEU79 4.6 42.9 1.0 CD B:GLU82 4.7 38.9 1.0 O B:ILE75 4.8 31.1 1.0 NH2 B:ARG78 4.8 35.9 1.0 O B:LEU79 4.9 43.2 1.0 C25 B:XFU301 4.9 42.0 1.0 OE1 B:GLU82 5.0 38.9 1.0

Fluorine binding site 7 out of 28 in the Development of 2-Imino-2,3,5,6,7,8-Hexahydropyrido[4,3-D]Pyrimidin- 4(1H)-One Derivatives As Human Caseinolytic Peptidase P (Hclpp) Activators


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Development of 2-Imino-2,3,5,6,7,8-Hexahydropyrido[4,3-D]Pyrimidin- 4(1H)-One Derivatives As Human Caseinolytic Peptidase P (Hclpp) Activators within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:41.5 occ:1.00 F33 B:XFU301 0.0 41.5 1.0 C32 B:XFU301 1.3 41.7 1.0 F31 B:XFU301 2.2 42.0 1.0 F34 B:XFU301 2.2 41.3 1.0 C28 B:XFU301 2.4 41.6 1.0 C27 B:XFU301 2.7 41.7 1.0 CD2 B:LEU79 2.8 43.4 1.0 CG B:LEU79 3.5 43.4 1.0 C29 B:XFU301 3.6 41.6 1.0 O D:ALA101 3.9 24.2 1.0 CB D:PHE105 3.9 29.2 1.0 N D:PHE105 4.0 29.5 1.0 CA D:PHE105 4.0 29.4 1.0 C26 B:XFU301 4.1 42.0 1.0 C D:LEU104 4.4 32.3 1.0 CA B:LEU79 4.5 42.9 1.0 CB D:LEU104 4.5 32.4 1.0 CB B:LEU79 4.5 43.2 1.0 CG B:ARG78 4.5 35.5 1.0 N B:LEU79 4.6 42.9 1.0 CD1 B:LEU79 4.6 43.1 1.0 CG1 B:ILE75 4.7 30.6 1.0 C30 B:XFU301 4.7 41.9 1.0 O B:ILE75 4.7 31.1 1.0 O D:LEU104 4.8 32.2 1.0 CD1 D:PHE105 4.8 29.3 1.0 CG D:PHE105 4.9 29.1 1.0 C D:ALA101 4.9 23.8 1.0 C25 B:XFU301 4.9 42.0 1.0 C B:ARG78 4.9 35.5 1.0

Fluorine binding site 8 out of 28 in the Development of 2-Imino-2,3,5,6,7,8-Hexahydropyrido[4,3-D]Pyrimidin- 4(1H)-One Derivatives As Human Caseinolytic Peptidase P (Hclpp) Activators


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Development of 2-Imino-2,3,5,6,7,8-Hexahydropyrido[4,3-D]Pyrimidin- 4(1H)-One Derivatives As Human Caseinolytic Peptidase P (Hclpp) Activators within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:41.3 occ:1.00 F34 B:XFU301 0.0 41.3 1.0 C32 B:XFU301 1.3 41.7 1.0 F31 B:XFU301 2.2 42.0 1.0 F33 B:XFU301 2.2 41.5 1.0 C28 B:XFU301 2.4 41.6 1.0 C29 B:XFU301 2.8 41.6 1.0 CD1 D:PHE105 3.3 29.3 1.0 CG B:ARG78 3.5 35.5 1.0 C27 B:XFU301 3.6 41.7 1.0 CB D:PHE105 3.6 29.2 1.0 CA D:PHE105 3.6 29.4 1.0 OG D:SER108 3.8 38.5 1.0 CZ B:ARG78 3.8 36.0 1.0 CG D:PHE105 3.9 29.1 1.0 NE B:ARG78 4.0 35.9 1.0 NH1 B:ARG78 4.0 35.8 1.0 C30 B:XFU301 4.1 41.9 1.0 NH2 B:ARG78 4.2 35.9 1.0 N D:PHE105 4.3 29.5 1.0 CD B:ARG78 4.4 35.4 1.0 CE1 D:PHE105 4.4 29.1 1.0 CB D:SER108 4.6 38.5 1.0 CB B:ARG78 4.6 35.3 1.0 O D:LEU104 4.7 32.2 1.0 C26 B:XFU301 4.7 42.0 1.0 C D:PHE105 4.7 29.5 1.0 CD2 B:LEU79 4.8 43.4 1.0 C D:LEU104 4.8 32.3 1.0 O D:PHE105 4.8 29.6 1.0 CG B:GLU82 4.9 38.5 1.0 C25 B:XFU301 4.9 42.0 1.0 O B:ARG78 5.0 35.8 1.0

Fluorine binding site 9 out of 28 in the Development of 2-Imino-2,3,5,6,7,8-Hexahydropyrido[4,3-D]Pyrimidin- 4(1H)-One Derivatives As Human Caseinolytic Peptidase P (Hclpp) Activators


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Development of 2-Imino-2,3,5,6,7,8-Hexahydropyrido[4,3-D]Pyrimidin- 4(1H)-One Derivatives As Human Caseinolytic Peptidase P (Hclpp) Activators within 5.0Å range: probe atom residue distance (Å) B Occ C:F301 b:40.5 occ:1.00 F07 C:XFU301 0.0 40.5 1.0 C01 C:XFU301 1.3 40.5 1.0 C02 C:XFU301 2.4 40.1 1.0 C06 C:XFU301 2.4 40.6 1.0 OG1 E:THR135 2.9 27.3 1.0 CG2 E:THR135 3.3 26.8 1.0 CB E:THR135 3.3 27.2 1.0 CA E:THR135 3.4 27.5 1.0 C03 C:XFU301 3.6 40.3 1.0 C05 C:XFU301 3.6 40.5 1.0 C04 C:XFU301 4.1 40.4 1.0 N E:THR135 4.1 27.5 1.0 CD2 E:LEU104 4.2 27.1 1.0 CB E:TYR138 4.2 47.6 1.0 CG E:TYR138 4.4 48.3 1.0 CD1 E:TYR138 4.5 47.9 1.0 C E:THR135 4.5 27.3 1.0 O E:ASP134 4.5 31.0 1.0 CG C:LEU170 4.6 30.8 1.0 CD2 C:LEU170 4.6 30.8 1.0 O E:THR135 4.6 27.4 1.0 C E:ASP134 4.6 30.9 1.0 CD1 C:LEU170 4.7 30.9 1.0 CG2 E:ILE100 4.8 23.7 1.0 CG E:LEU104 4.9 27.1 1.0 C08 C:XFU301 4.9 40.9 1.0 CD1 E:LEU104 5.0 27.4 1.0 CD2 E:TYR138 5.0 48.7 1.0

Fluorine binding site 10 out of 28 in the Development of 2-Imino-2,3,5,6,7,8-Hexahydropyrido[4,3-D]Pyrimidin- 4(1H)-One Derivatives As Human Caseinolytic Peptidase P (Hclpp) Activators


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Development of 2-Imino-2,3,5,6,7,8-Hexahydropyrido[4,3-D]Pyrimidin- 4(1H)-One Derivatives As Human Caseinolytic Peptidase P (Hclpp) Activators within 5.0Å range: probe atom residue distance (Å) B Occ C:F301 b:40.0 occ:1.00 F31 C:XFU301 0.0 40.0 1.0 C32 C:XFU301 1.3 40.0 1.0 F33 C:XFU301 2.2 39.9 1.0 F34 C:XFU301 2.2 39.8 1.0 C28 C:XFU301 2.3 39.9 1.0 C27 C:XFU301 2.9 40.0 1.0 O C:ARG78 3.0 37.8 1.0 CG C:ARG78 3.0 37.2 1.0 NH1 C:ARG78 3.0 38.0 1.0 CG C:GLU82 3.3 37.2 1.0 C C:ARG78 3.4 37.6 1.0 C29 C:XFU301 3.4 39.9 1.0 CZ C:ARG78 3.5 38.0 1.0 N C:LEU79 3.8 34.0 1.0 NE C:ARG78 3.9 37.6 1.0 CD C:ARG78 3.9 37.4 1.0 CA C:LEU79 4.0 33.9 1.0 CB C:ARG78 4.0 37.2 1.0 C26 C:XFU301 4.2 40.0 1.0 CD C:GLU82 4.2 37.7 1.0 NH2 C:ARG78 4.2 38.0 1.0 CA C:ARG78 4.3 37.6 1.0 OE1 C:GLU82 4.3 37.6 1.0 CB C:GLU82 4.4 37.3 1.0 CD2 C:LEU79 4.4 33.9 1.0 C30 C:XFU301 4.6 40.1 1.0 CG C:LEU79 4.7 33.8 1.0 C25 C:XFU301 4.9 40.0 1.0 CB C:LEU79 4.9 33.8 1.0 C C:LEU79 4.9 34.0 1.0

J.-X.Jiang, H.Ding, M.-R.Chen, M.-L.Lu, H.-Y.Sun, Y.-B.Xiao. Development of 2-Imino-2,3,5,6,7,8-Hexahydropyrido[4,3-D]Pyrimidin-4(1H) -One Derivatives As Human Caseinolytic Peptidase P (Hclpp) Activators To Be Published.