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Bromine 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

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

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;

Protein crystallography data

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

Other elements in 8wuz:

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:

Fluorine (F) 28 atoms

Bromine Binding Sites:

The binding sites of Bromine 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 Bromine atom.
In total 8 binding sites of Bromine 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 Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in 8wuz

Go back to Bromine Binding Sites List in 8wuz
Bromine binding site 1 out of 8 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 Bromine with other atoms in the Br 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:Br302

b:63.3
occ:1.00
 OG A:SER153 3.1 30.7 1.0
NE2 A:HIS178 3.4 42.5 1.0
CE1 A:HIS178 3.9 42.6 1.0
CA A:PRO180 4.0 19.1 1.0
CD2 A:HIS178 4.1 42.4 1.0
CG2 A:VAL126 4.2 18.2 1.0
CB A:SER153 4.2 30.4 1.0
O A:HIS178 4.3 42.7 1.0
O A:GLN179 4.4 27.8 1.0
CB A:PRO180 4.4 19.3 1.0
N A:PRO180 4.5 19.8 1.0
CA A:SER153 4.6 30.4 1.0
CE A:MET154 4.6 36.8 1.0
C A:GLN179 4.6 28.0 1.0
ND1 A:HIS178 4.7 42.8 1.0
N A:MET154 4.7 36.4 1.0
CG A:MET154 4.8 36.8 1.0
CG A:HIS178 4.8 42.2 1.0
C A:SER153 4.9 30.6 1.0

Bromine binding site 2 out of 8 in 8wuz

Go back to Bromine Binding Sites List in 8wuz
Bromine binding site 2 out of 8 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 Bromine with other atoms in the Br 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
B:Br302

b:62.4
occ:1.00
 OG B:SER153 3.0 35.8 1.0
NE2 B:HIS178 3.5 35.9 1.0
CE B:MET154 3.8 44.3 1.0
CD2 B:HIS178 3.9 35.8 1.0
CB B:SER153 3.9 36.1 1.0
CA B:PRO180 4.1 20.6 1.0
CG2 B:VAL126 4.2 31.1 1.0
O B:HIS178 4.3 35.5 1.0
CA B:SER153 4.4 36.0 1.0
N B:MET154 4.5 45.6 1.0
CB B:PRO180 4.6 20.7 1.0
N B:PRO180 4.6 21.4 1.0
CE1 B:HIS178 4.6 36.6 1.0
C B:SER153 4.7 35.6 1.0
CD1 B:LEU205 4.7 27.6 1.0
O B:GLN179 4.7 31.9 1.0
C B:GLN179 4.8 31.6 1.0

Bromine binding site 3 out of 8 in 8wuz

Go back to Bromine Binding Sites List in 8wuz
Bromine binding site 3 out of 8 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 Bromine with other atoms in the Br 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
B:Br303

b:128.3
occ:1.00
 O B:MET136 3.1 32.8 1.0
O B:ILE139 3.3 31.2 1.0
O B:GLN137 3.6 48.7 1.0
O B:ASN141 3.7 28.0 1.0
CA B:GLN137 4.1 48.0 1.0
CD1 B:ILE143 4.2 32.0 1.0
C B:MET136 4.2 32.6 1.0
C B:GLN137 4.2 47.9 1.0
C B:ILE139 4.4 31.1 1.0
OG1 B:THR163 4.6 42.6 1.0
N B:GLN137 4.7 47.8 1.0
CG1 B:ILE139 4.8 31.2 1.0
C B:ASN141 4.9 28.3 1.0
OE1 B:GLN137 5.0 48.5 1.0

Bromine binding site 4 out of 8 in 8wuz

Go back to Bromine Binding Sites List in 8wuz
Bromine binding site 4 out of 8 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 Bromine with other atoms in the Br 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
C:Br302

b:66.9
occ:1.00
 OG C:SER153 3.0 22.9 1.0
NE2 C:HIS178 3.5 37.0 1.0
CD2 C:HIS178 3.8 36.9 1.0
CB C:SER153 3.9 22.9 1.0
CA C:PRO180 4.1 25.5 1.0
CG2 C:VAL126 4.2 31.5 1.0
O C:HIS178 4.3 37.1 1.0
N C:MET154 4.4 42.5 1.0
CA C:SER153 4.5 23.6 1.0
CG C:MET154 4.5 42.0 1.0
CB C:PRO180 4.6 25.9 1.0
N C:PRO180 4.6 26.3 1.0
CE1 C:HIS178 4.6 37.5 1.0
CE C:MET154 4.6 42.1 1.0
O C:GLN179 4.6 38.4 1.0
C C:SER153 4.8 23.9 1.0
C C:GLN179 4.8 38.2 1.0
CD1 C:LEU205 5.0 40.0 1.0

Bromine binding site 5 out of 8 in 8wuz

Go back to Bromine Binding Sites List in 8wuz
Bromine binding site 5 out of 8 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 Bromine with other atoms in the Br 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
D:Br302

b:62.3
occ:1.00
 OG D:SER153 3.3 36.5 1.0
NE2 D:HIS178 3.7 31.3 1.0
CE D:MET154 3.7 32.7 1.0
CG2 D:VAL126 3.9 30.2 1.0
CD2 D:HIS178 4.0 31.5 1.0
CA D:PRO180 4.3 30.1 1.0
CB D:SER153 4.3 36.0 1.0
O D:HIS178 4.5 32.3 1.0
CG D:MET154 4.5 32.1 1.0
N D:MET154 4.6 31.6 1.0
CD1 D:LEU205 4.6 28.7 1.0
CB D:PRO180 4.7 30.6 1.0
SD D:MET154 4.7 32.6 1.0
N D:PRO180 4.8 29.9 1.0
CA D:SER153 4.8 36.0 1.0
O D:GLN179 4.8 25.2 1.0
CE1 D:HIS178 4.9 31.0 1.0
C D:GLN179 5.0 25.7 1.0
C D:SER153 5.0 36.2 1.0

Bromine binding site 6 out of 8 in 8wuz

Go back to Bromine Binding Sites List in 8wuz
Bromine binding site 6 out of 8 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 Bromine with other atoms in the Br 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
E:Br302

b:73.5
occ:1.00
 OG E:SER153 3.0 36.7 1.0
NE2 E:HIS178 3.7 30.9 1.0
CB E:SER153 3.9 36.5 1.0
CG2 E:VAL126 4.1 27.1 1.0
CA E:PRO180 4.1 24.1 1.0
CD2 E:HIS178 4.2 31.4 1.0
O E:HIS178 4.3 32.3 1.0
CE1 E:HIS178 4.4 31.2 1.0
CA E:SER153 4.4 36.9 1.0
N E:MET154 4.5 45.4 1.0
CB E:PRO180 4.6 24.4 1.0
N E:PRO180 4.6 24.2 1.0
O E:GLN179 4.6 38.3 1.0
C E:SER153 4.8 37.0 1.0
C E:GLN179 4.8 38.7 1.0
SD E:MET154 4.8 47.0 1.0

Bromine binding site 7 out of 8 in 8wuz

Go back to Bromine Binding Sites List in 8wuz
Bromine binding site 7 out of 8 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 Bromine with other atoms in the Br 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
F:Br302

b:81.2
occ:1.00
 OG F:SER153 3.2 43.6 1.0
CE F:MET154 3.6 43.3 1.0
NE2 F:HIS178 3.8 37.8 1.0
CG2 F:VAL126 3.9 33.0 1.0
CD2 F:HIS178 4.1 38.8 1.0
CB F:SER153 4.1 43.7 1.0
CA F:PRO180 4.3 29.5 1.0
CA F:SER153 4.6 44.2 1.0
O F:HIS178 4.6 41.4 1.0
CG F:MET154 4.6 41.6 1.0
N F:MET154 4.6 41.5 1.0
CB F:PRO180 4.7 29.8 1.0
CD1 F:LEU205 4.7 37.0 1.0
CE1 F:HIS178 4.8 37.8 1.0
N F:PRO180 4.8 30.6 1.0
SD F:MET154 4.9 42.8 1.0
O F:GLN179 4.9 38.0 1.0
C F:SER153 4.9 44.4 1.0

Bromine binding site 8 out of 8 in 8wuz

Go back to Bromine Binding Sites List in 8wuz
Bromine binding site 8 out of 8 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 Bromine with other atoms in the Br 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
G:Br302

b:75.2
occ:1.00
 OG G:SER153 2.9 42.0 1.0
NE2 G:HIS178 3.4 41.2 1.0
CD2 G:HIS178 3.7 41.9 1.0
CB G:SER153 4.1 42.1 1.0
CA G:PRO180 4.1 29.3 1.0
CG1 G:VAL126 4.3 47.4 1.0
O G:HIS178 4.4 44.0 1.0
O G:GLN179 4.5 36.7 1.0
CA G:SER153 4.5 42.9 1.0
N G:MET154 4.5 50.0 1.0
CE1 G:HIS178 4.5 41.2 1.0
CD1 G:LEU205 4.5 37.4 1.0
N G:PRO180 4.6 30.4 1.0
CB G:PRO180 4.6 29.4 1.0
CG G:MET154 4.7 49.7 1.0
CE G:MET154 4.7 51.5 1.0
C G:GLN179 4.8 37.1 1.0
C G:SER153 4.9 43.1 1.0
CG G:HIS178 5.0 42.3 1.0

Reference:

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.
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