Chlorine in PDB 8w7e: Design, Synthesis and Biological Evaluations of Novel Small Molecular Hyper-Activators of Human Caseinolytic Peptidase P (Hclpp)

All present enzymatic activity of Design, Synthesis and Biological Evaluations of Novel Small Molecular Hyper-Activators of Human Caseinolytic Peptidase P (Hclpp):
3.4.21.92;

The structure of Design, Synthesis and Biological Evaluations of Novel Small Molecular Hyper-Activators of Human Caseinolytic Peptidase P (Hclpp), PDB code: 8w7e 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)	46.65 / 2.80
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	164.767, 119.217, 152.807, 90, 100.82, 90
R / Rfree (%)	26.6 / 27.4

Pages:

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

Binding sites:

The binding sites of Chlorine atom in the Design, Synthesis and Biological Evaluations of Novel Small Molecular Hyper-Activators of Human Caseinolytic Peptidase P (Hclpp) (pdb code 8w7e). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 28 binding sites of Chlorine where determined in the Design, Synthesis and Biological Evaluations of Novel Small Molecular Hyper-Activators of Human Caseinolytic Peptidase P (Hclpp), PDB code: 8w7e:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 28 in the Design, Synthesis and Biological Evaluations of Novel Small Molecular Hyper-Activators of Human Caseinolytic Peptidase P (Hclpp)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Design, Synthesis and Biological Evaluations of Novel Small Molecular Hyper-Activators of Human Caseinolytic Peptidase P (Hclpp) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:59.4 occ:1.00 CL1 A:9I3301 0.0 59.4 1.0 C01 A:9I3301 1.8 60.1 1.0 C02 A:9I3301 2.7 59.6 1.0 C06 A:9I3301 2.8 57.9 1.0 CG1 A:VAL148 3.4 58.5 1.0 CD2 A:TYR118 3.5 40.0 1.0 CG A:TYR118 3.6 40.0 1.0 CE2 A:TYR118 3.7 41.1 1.0 CG2 B:ILE100 3.9 34.2 1.0 CD1 A:TYR118 3.9 40.5 1.0 CZ A:TYR118 4.0 41.9 1.0 C03 A:9I3301 4.0 59.0 1.0 C05 A:9I3301 4.0 58.6 1.0 CG2 A:VAL148 4.1 57.0 1.0 CE1 A:TYR118 4.1 41.8 1.0 CB A:TYR118 4.2 40.0 1.0 CD1 B:LEU104 4.3 40.8 1.0 CB A:VAL148 4.3 57.4 1.0 C04 A:9I3301 4.6 59.3 1.0 OH A:TYR118 4.8 42.7 1.0 OG1 B:THR135 5.0 49.9 1.0

Chlorine binding site 2 out of 28 in the Design, Synthesis and Biological Evaluations of Novel Small Molecular Hyper-Activators of Human Caseinolytic Peptidase P (Hclpp)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Design, Synthesis and Biological Evaluations of Novel Small Molecular Hyper-Activators of Human Caseinolytic Peptidase P (Hclpp) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:64.4 occ:1.00 CL2 A:9I3301 0.0 64.4 1.0 C28 A:9I3301 1.8 62.6 1.0 C29 A:9I3301 2.8 63.1 1.0 C27 A:9I3301 2.8 62.4 1.0 CD2 A:LEU79 3.5 50.7 1.0 CB B:PHE105 3.6 48.8 1.0 CG A:ARG78 3.7 59.1 1.0 CA B:PHE105 4.0 47.5 1.0 C30 A:9I3301 4.0 63.1 1.0 C26 A:9I3301 4.0 62.1 1.0 CG A:LEU79 4.2 52.1 1.0 NE A:ARG78 4.3 60.4 1.0 CD1 B:PHE105 4.4 51.5 1.0 CG B:PHE105 4.4 50.9 1.0 N B:PHE105 4.4 48.2 1.0 CD A:ARG78 4.5 59.0 1.0 N A:LEU79 4.5 53.5 1.0 CB A:ARG78 4.5 59.2 1.0 C25 A:9I3301 4.6 61.2 1.0 CA A:LEU79 4.6 51.5 1.0 O B:ALA101 4.6 40.6 1.0 CG A:GLU82 4.6 63.0 1.0 CZ A:ARG78 4.7 62.1 1.0 C A:ARG78 4.7 58.6 1.0 O A:ARG78 4.8 58.1 1.0

Chlorine binding site 3 out of 28 in the Design, Synthesis and Biological Evaluations of Novel Small Molecular Hyper-Activators of Human Caseinolytic Peptidase P (Hclpp)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Design, Synthesis and Biological Evaluations of Novel Small Molecular Hyper-Activators of Human Caseinolytic Peptidase P (Hclpp) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:66.6 occ:1.00 CL1 B:9I3301 0.0 66.6 1.0 C01 B:9I3301 1.8 65.7 1.0 C02 B:9I3301 2.7 65.1 1.0 C06 B:9I3301 2.8 65.0 1.0 CD2 B:TYR118 3.3 58.4 1.0 CE2 B:TYR118 3.4 58.0 1.0 CG1 B:VAL148 3.5 48.8 1.0 CB B:VAL148 3.7 48.3 1.0 CG B:TYR118 3.8 58.4 1.0 C03 B:9I3301 4.0 64.3 1.0 CG2 G:ILE100 4.0 39.8 1.0 C05 B:9I3301 4.1 63.9 1.0 CZ B:TYR118 4.1 58.5 1.0 CG2 B:VAL148 4.3 50.2 1.0 CD1 B:TYR118 4.4 56.1 1.0 CB B:TYR118 4.5 57.7 1.0 CE1 B:TYR118 4.5 57.1 1.0 C04 B:9I3301 4.5 65.2 1.0 CD1 G:LEU104 4.6 42.4 1.0 OH B:TYR118 4.8 59.2 1.0 CD1 G:ILE100 4.9 40.3 1.0 OG1 G:THR135 5.0 46.8 1.0

Chlorine binding site 4 out of 28 in the Design, Synthesis and Biological Evaluations of Novel Small Molecular Hyper-Activators of Human Caseinolytic Peptidase P (Hclpp)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Design, Synthesis and Biological Evaluations of Novel Small Molecular Hyper-Activators of Human Caseinolytic Peptidase P (Hclpp) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:68.8 occ:1.00 CL2 B:9I3301 0.0 68.8 1.0 C28 B:9I3301 1.8 67.0 1.0 C29 B:9I3301 2.7 67.4 1.0 C27 B:9I3301 2.8 66.8 1.0 CD1 B:LEU79 3.4 44.3 1.0 CB G:PHE105 3.6 46.8 1.0 CG B:ARG78 3.7 53.7 1.0 CA G:PHE105 3.8 46.5 1.0 CD1 G:PHE105 3.8 48.0 1.0 C30 B:9I3301 4.0 67.6 1.0 O B:ARG78 4.0 54.9 1.0 C26 B:9I3301 4.1 66.4 1.0 CG G:PHE105 4.1 47.4 1.0 C B:ARG78 4.2 54.3 1.0 CG B:LEU79 4.2 44.3 1.0 NH1 B:ARG78 4.3 54.0 1.0 N B:LEU79 4.3 46.6 1.0 CA B:LEU79 4.4 45.6 1.0 N G:PHE105 4.4 46.3 1.0 CB B:ARG78 4.5 53.7 1.0 C25 B:9I3301 4.6 65.5 1.0 CZ B:ARG78 4.6 56.0 1.0 CD B:ARG78 4.7 54.5 1.0 OG G:SER108 4.8 55.7 1.0 NE B:ARG78 4.8 56.1 1.0 CB B:LEU79 4.9 46.1 1.0 O G:ALA101 4.9 55.2 1.0 CG B:GLU82 4.9 73.2 1.0 CE1 G:PHE105 5.0 47.5 1.0

Chlorine binding site 5 out of 28 in the Design, Synthesis and Biological Evaluations of Novel Small Molecular Hyper-Activators of Human Caseinolytic Peptidase P (Hclpp)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Design, Synthesis and Biological Evaluations of Novel Small Molecular Hyper-Activators of Human Caseinolytic Peptidase P (Hclpp) within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl301 b:62.1 occ:1.00 CL1 C:9I3301 0.0 62.1 1.0 C01 C:9I3301 1.8 62.2 1.0 C02 C:9I3301 2.7 61.3 1.0 C06 C:9I3301 2.8 62.1 1.0 CB C:VAL148 3.6 47.4 1.0 CD2 C:TYR118 3.7 32.7 1.0 CG1 C:VAL148 3.7 47.4 1.0 CG C:TYR118 3.8 32.5 1.0 CG2 D:ILE100 3.9 50.3 1.0 CE2 C:TYR118 3.9 32.9 1.0 CG2 C:VAL148 4.0 48.2 1.0 C03 C:9I3301 4.0 62.7 1.0 C05 C:9I3301 4.1 61.6 1.0 CD1 C:TYR118 4.2 32.5 1.0 CD1 C:LEU170 4.3 61.3 1.0 CZ C:TYR118 4.3 32.9 1.0 CB C:TYR118 4.4 32.3 1.0 CE1 C:TYR118 4.4 32.7 1.0 C04 C:9I3301 4.6 64.0 1.0 CA C:VAL148 4.9 46.7 1.0 CD1 D:LEU104 4.9 50.9 1.0 CE C:MET88 5.0 68.6 1.0

Chlorine binding site 6 out of 28 in the Design, Synthesis and Biological Evaluations of Novel Small Molecular Hyper-Activators of Human Caseinolytic Peptidase P (Hclpp)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Design, Synthesis and Biological Evaluations of Novel Small Molecular Hyper-Activators of Human Caseinolytic Peptidase P (Hclpp) within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl301 b:65.8 occ:1.00 CL2 C:9I3301 0.0 65.8 1.0 C28 C:9I3301 1.8 63.0 1.0 C29 C:9I3301 2.7 63.7 1.0 C27 C:9I3301 2.8 64.0 1.0 CB D:PHE105 3.4 44.8 1.0 CD1 C:LEU79 3.5 52.8 1.0 CA D:PHE105 3.7 45.5 1.0 CD1 D:PHE105 3.8 45.4 1.0 CG C:ARG78 3.8 53.8 1.0 C30 C:9I3301 4.0 64.1 1.0 C26 C:9I3301 4.1 65.2 1.0 CG D:PHE105 4.1 45.7 1.0 N D:PHE105 4.2 45.1 1.0 CG C:LEU79 4.4 53.1 1.0 NH1 C:ARG78 4.4 54.5 1.0 C25 C:9I3301 4.6 63.6 1.0 CG C:GLU82 4.6 47.8 1.0 CB C:ARG78 4.7 53.4 1.0 CZ C:ARG78 4.7 55.3 1.0 N C:LEU79 4.8 52.6 1.0 O D:ALA101 4.8 43.0 1.0 C C:ARG78 4.8 53.0 1.0 CA C:LEU79 4.9 51.3 1.0 OG D:SER108 4.9 70.0 1.0 O C:ARG78 4.9 53.8 1.0 C D:LEU104 4.9 53.5 1.0 NE C:ARG78 4.9 54.5 1.0 CD C:ARG78 4.9 53.5 1.0 CE1 D:PHE105 5.0 45.9 1.0

Chlorine binding site 7 out of 28 in the Design, Synthesis and Biological Evaluations of Novel Small Molecular Hyper-Activators of Human Caseinolytic Peptidase P (Hclpp)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Design, Synthesis and Biological Evaluations of Novel Small Molecular Hyper-Activators of Human Caseinolytic Peptidase P (Hclpp) within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl301 b:64.2 occ:1.00 CL1 D:9I3301 0.0 64.2 1.0 C01 D:9I3301 1.8 64.3 1.0 C02 D:9I3301 2.7 63.5 1.0 C06 D:9I3301 2.8 64.1 1.0 CG1 D:VAL148 3.4 43.7 1.0 CD2 D:TYR118 3.6 55.7 1.0 CG D:TYR118 3.7 55.5 1.0 CB D:VAL148 3.8 46.4 1.0 CE2 D:TYR118 3.8 54.3 1.0 CD1 D:TYR118 4.0 54.5 1.0 C03 D:9I3301 4.0 63.0 1.0 CG2 H:ILE100 4.0 52.9 1.0 C05 D:9I3301 4.0 63.1 1.0 CZ D:TYR118 4.2 55.4 1.0 CB D:TYR118 4.2 54.2 1.0 CE1 D:TYR118 4.3 55.4 1.0 CG2 D:VAL148 4.3 48.2 1.0 C04 D:9I3301 4.5 64.0 1.0 CD1 H:ILE100 4.8 52.7 1.0 CD1 H:LEU104 4.9 55.2 1.0

Chlorine binding site 8 out of 28 in the Design, Synthesis and Biological Evaluations of Novel Small Molecular Hyper-Activators of Human Caseinolytic Peptidase P (Hclpp)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Design, Synthesis and Biological Evaluations of Novel Small Molecular Hyper-Activators of Human Caseinolytic Peptidase P (Hclpp) within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl301 b:66.2 occ:1.00 CL2 D:9I3301 0.0 66.2 1.0 C28 D:9I3301 1.8 62.3 1.0 C27 D:9I3301 2.7 64.0 1.0 C29 D:9I3301 2.8 64.0 1.0 CG D:ARG78 3.3 61.3 1.0 CD1 D:LEU79 3.4 64.0 1.0 CB H:PHE105 3.8 50.3 1.0 CD1 H:PHE105 3.9 52.8 1.0 CA H:PHE105 4.0 51.0 1.0 CZ D:ARG78 4.0 62.7 1.0 NH1 D:ARG78 4.0 62.5 1.0 C26 D:9I3301 4.0 65.4 1.0 C30 D:9I3301 4.0 64.0 1.0 NE D:ARG78 4.2 61.0 1.0 CG H:PHE105 4.4 51.1 1.0 CD D:ARG78 4.4 60.3 1.0 CB D:ARG78 4.4 60.1 1.0 N D:LEU79 4.4 63.6 1.0 C D:ARG78 4.4 60.5 1.0 O D:ARG78 4.4 60.5 1.0 CG D:LEU79 4.4 64.0 1.0 CG D:GLU82 4.5 61.3 1.0 NH2 D:ARG78 4.5 61.4 1.0 CA D:LEU79 4.5 62.9 1.0 C25 D:9I3301 4.6 64.5 1.0 N H:PHE105 4.6 52.4 1.0

Chlorine binding site 9 out of 28 in the Design, Synthesis and Biological Evaluations of Novel Small Molecular Hyper-Activators of Human Caseinolytic Peptidase P (Hclpp)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Design, Synthesis and Biological Evaluations of Novel Small Molecular Hyper-Activators of Human Caseinolytic Peptidase P (Hclpp) within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl301 b:60.6 occ:1.00 CL1 E:9I3301 0.0 60.6 1.0 C01 E:9I3301 1.8 59.8 1.0 C02 E:9I3301 2.8 60.0 1.0 C06 E:9I3301 2.8 59.3 1.0 CG1 E:VAL148 3.6 54.6 1.0 CD2 E:TYR118 3.7 41.8 1.0 CG E:TYR118 3.8 41.2 1.0 CE2 E:TYR118 3.8 42.2 1.0 CB E:VAL148 3.9 55.6 1.0 CD1 E:TYR118 3.9 41.2 1.0 CZ E:TYR118 4.0 42.0 1.0 CE1 E:TYR118 4.0 42.3 1.0 C03 E:9I3301 4.0 58.6 1.0 C05 E:9I3301 4.0 58.9 1.0 CB E:TYR118 4.4 40.8 1.0 CG2 E:VAL148 4.5 58.1 1.0 C04 E:9I3301 4.6 59.2 1.0 OH E:TYR118 4.7 42.4 1.0 CB E:TRP146 4.8 54.7 1.0

Chlorine binding site 10 out of 28 in the Design, Synthesis and Biological Evaluations of Novel Small Molecular Hyper-Activators of Human Caseinolytic Peptidase P (Hclpp)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Design, Synthesis and Biological Evaluations of Novel Small Molecular Hyper-Activators of Human Caseinolytic Peptidase P (Hclpp) within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl301 b:63.5 occ:1.00 CL2 E:9I3301 0.0 63.5 1.0 C28 E:9I3301 1.8 61.0 1.0 C29 E:9I3301 2.7 61.0 1.0 C27 E:9I3301 2.8 60.7 1.0 CD1 E:LEU79 3.2 59.6 1.0 CG E:ARG78 3.3 63.4 1.0 C30 E:9I3301 4.0 59.7 1.0 C26 E:9I3301 4.1 58.6 1.0 CG E:LEU79 4.2 58.5 1.0 NE E:ARG78 4.3 63.2 1.0 CZ E:ARG78 4.3 63.5 1.0 CB E:ARG78 4.3 62.6 1.0 NH1 E:ARG78 4.4 63.0 1.0 CD E:ARG78 4.4 63.2 1.0 CG E:GLU82 4.5 65.4 1.0 C E:ARG78 4.5 62.4 1.0 O E:ARG78 4.5 63.0 1.0 N E:LEU79 4.5 60.1 1.0 C25 E:9I3301 4.5 59.2 1.0 CA E:LEU79 4.6 58.9 1.0 NH2 E:ARG78 4.8 63.3 1.0 CB E:LEU79 5.0 58.5 1.0

J.-X.Jiang, H.Ding, M.-R.Chen, M.-L.Lu, H.-Y.Sun, Y.-B.Xiao. Design, Synthesis and Biological Evaluations of Novel Small Molecular Hyper-Activators of Human Caseinolytic Peptidase P (Hclpp) To Be Published.