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Chlorine in PDB 5qch: Crystal Structure of Human Cathepsin-S with Bound Ligand

Enzymatic activity of Crystal Structure of Human Cathepsin-S with Bound Ligand

All present enzymatic activity of Crystal Structure of Human Cathepsin-S with Bound Ligand:
3.4.22.27;

Protein crystallography data

The structure of Crystal Structure of Human Cathepsin-S with Bound Ligand, PDB code: 5qch was solved by S.D.Bembenek, M.K.Ameriks, T.Mirzadegan, H.Yang, C.Shao, S.K.Burley, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.11 / 2.20
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 54.120, 68.130, 79.020, 88.06, 87.69, 73.08
R / Rfree (%) 19.9 / 25.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Cathepsin-S with Bound Ligand (pdb code 5qch). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of Human Cathepsin-S with Bound Ligand, PDB code: 5qch:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 5qch

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Chlorine binding site 1 out of 8 in the Crystal Structure of Human Cathepsin-S with Bound Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Cathepsin-S with Bound Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl802

b:22.3
occ:1.00
 CL3 A:BJS802 0.0 22.3 1.0
C74 A:BJS802 1.7 21.3 1.0
C73 A:BJS802 2.7 19.0 1.0
C75 A:BJS802 2.7 19.0 1.0
NH2 A:ARG141 3.0 34.8 1.0
C85 A:BJS802 3.1 17.4 1.0
O A:HOH1004 3.4 33.0 1.0
C89 A:BJS802 3.7 16.7 1.0
N87 A:BJS802 3.9 15.4 1.0
C72 A:BJS802 4.0 19.5 1.0
C76 A:BJS802 4.0 18.8 1.0
O A:HOH1069 4.0 17.7 1.0
CZ A:ARG141 4.2 49.4 1.0
C70 A:BJS802 4.5 18.8 1.0
NE A:ARG141 4.8 39.7 1.0

Chlorine binding site 2 out of 8 in 5qch

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Chlorine binding site 2 out of 8 in the Crystal Structure of Human Cathepsin-S with Bound Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Cathepsin-S with Bound Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl802

b:23.1
occ:1.00
 CL4 A:BJS802 0.0 23.1 1.0
C55 A:BJS802 1.7 22.5 1.0
C56 A:BJS802 2.7 22.7 1.0
C54 A:BJS802 2.7 19.2 1.0
C66 A:BJS802 3.1 18.6 1.0
N A:GLY165 3.4 11.0 1.0
CA A:GLY165 3.5 10.1 1.0
C A:HIS164 3.6 14.8 1.0
C68 A:BJS802 3.9 18.8 1.0
O A:HIS164 4.0 13.0 1.0
C57 A:BJS802 4.0 22.4 1.0
C53 A:BJS802 4.0 21.1 1.0
CA A:GLY137 4.0 9.2 1.0
SD A:MET71 4.1 16.4 1.0
N A:HIS164 4.2 9.7 1.0
CE A:MET71 4.2 12.8 1.0
CA A:HIS164 4.3 9.2 1.0
C51 A:BJS802 4.5 20.9 1.0
O A:HOH1068 4.8 31.0 1.0
O A:HOH1093 4.8 24.9 1.0
O A:GLY69 4.8 16.6 1.0
N A:GLY137 4.8 10.0 1.0
C A:ASN163 4.9 13.8 1.0
CG2 A:VAL162 4.9 13.8 1.0
O A:VAL136 4.9 14.2 1.0
OG A:SER25 4.9 21.5 1.0

Chlorine binding site 3 out of 8 in 5qch

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Chlorine binding site 3 out of 8 in the Crystal Structure of Human Cathepsin-S with Bound Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human Cathepsin-S with Bound Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl803

b:21.1
occ:1.00
 CL3 B:BJS803 0.0 21.1 1.0
C74 B:BJS803 1.7 19.1 1.0
C73 B:BJS803 2.7 15.6 1.0
C75 B:BJS803 2.7 17.1 1.0
NH2 B:ARG141 3.0 30.9 1.0
C85 B:BJS803 3.1 11.9 1.0
C89 B:BJS803 3.7 8.9 1.0
O B:HOH1120 3.7 23.1 1.0
O D:THR42 3.8 16.6 1.0
O D:HOH1153 3.9 15.1 1.0
N87 B:BJS803 3.9 9.1 1.0
C72 B:BJS803 4.0 14.4 1.0
C76 B:BJS803 4.0 16.8 1.0
CA D:GLY43 4.0 14.3 1.0
CZ B:ARG141 4.2 41.8 1.0
C70 B:BJS803 4.5 15.7 1.0
C D:THR42 4.6 15.8 1.0
N D:GLY43 4.7 13.9 1.0
C D:GLY43 4.8 18.2 1.0
NE B:ARG141 4.9 31.0 1.0
O D:GLY43 4.9 17.9 1.0

Chlorine binding site 4 out of 8 in 5qch

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Chlorine binding site 4 out of 8 in the Crystal Structure of Human Cathepsin-S with Bound Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Human Cathepsin-S with Bound Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl803

b:21.7
occ:1.00
 CL4 B:BJS803 0.0 21.7 1.0
C55 B:BJS803 1.7 19.8 1.0
C56 B:BJS803 2.7 17.7 1.0
C54 B:BJS803 2.7 16.8 1.0
C66 B:BJS803 3.1 17.2 1.0
N B:GLY165 3.4 12.4 1.0
CA B:GLY165 3.5 11.7 1.0
C B:HIS164 3.7 15.3 1.0
C68 B:BJS803 3.8 17.0 1.0
C53 B:BJS803 4.0 15.9 1.0
C57 B:BJS803 4.0 16.9 1.0
O B:HIS164 4.0 14.4 1.0
CA B:GLY137 4.1 11.6 1.0
SD B:MET71 4.1 16.3 1.0
N B:HIS164 4.2 11.1 1.0
CE B:MET71 4.2 12.6 1.0
CA B:HIS164 4.3 10.2 1.0
C51 B:BJS803 4.5 15.0 1.0
O B:HOH1058 4.5 15.4 1.0
O B:GLY69 4.8 18.0 1.0
C B:ASN163 4.8 15.1 1.0
N B:GLY137 4.9 11.6 1.0
CG2 B:VAL162 4.9 13.3 1.0
OG B:SER25 4.9 11.7 1.0
O B:VAL136 4.9 13.8 1.0

Chlorine binding site 5 out of 8 in 5qch

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Chlorine binding site 5 out of 8 in the Crystal Structure of Human Cathepsin-S with Bound Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Human Cathepsin-S with Bound Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl802

b:23.6
occ:1.00
 CL3 C:BJS802 0.0 23.6 1.0
C74 C:BJS802 1.7 20.0 1.0
C73 C:BJS802 2.7 16.9 1.0
C75 C:BJS802 2.7 15.3 1.0
NH2 C:ARG141 3.0 34.1 1.0
C85 C:BJS802 3.0 12.1 1.0
C89 C:BJS802 3.7 13.4 1.0
N87 C:BJS802 3.9 11.4 1.0
C72 C:BJS802 4.0 15.6 1.0
C76 C:BJS802 4.0 13.2 1.0
O C:HOH1076 4.0 45.0 1.0
CZ C:ARG141 4.2 46.5 1.0
C70 C:BJS802 4.5 15.7 1.0
O C:HOH1158 4.8 38.1 1.0
NE C:ARG141 4.9 39.1 1.0

Chlorine binding site 6 out of 8 in 5qch

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Chlorine binding site 6 out of 8 in the Crystal Structure of Human Cathepsin-S with Bound Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Human Cathepsin-S with Bound Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl802

b:20.8
occ:1.00
 CL4 C:BJS802 0.0 20.8 1.0
C55 C:BJS802 1.7 21.3 1.0
C56 C:BJS802 2.7 20.2 1.0
C54 C:BJS802 2.7 18.9 1.0
C66 C:BJS802 3.1 17.6 1.0
N C:GLY165 3.3 13.8 1.0
CA C:GLY165 3.5 12.8 1.0
C C:HIS164 3.6 16.0 1.0
C68 C:BJS802 3.9 17.1 1.0
O C:HIS164 4.0 15.0 1.0
C57 C:BJS802 4.0 18.4 1.0
C53 C:BJS802 4.0 19.8 1.0
CA C:GLY137 4.1 14.3 1.0
SD C:MET71 4.1 21.1 1.0
N C:HIS164 4.2 11.6 1.0
CE C:MET71 4.3 16.7 1.0
CA C:HIS164 4.3 10.0 1.0
O C:HOH1043 4.4 12.4 1.0
C51 C:BJS802 4.5 19.2 1.0
O C:GLY69 4.8 17.7 1.0
C C:ASN163 4.8 15.4 1.0
N C:GLY137 4.9 13.7 1.0
CG2 C:VAL162 4.9 11.6 1.0
O C:VAL136 4.9 16.2 1.0
O C:HOH992 4.9 18.8 1.0
OG C:SER25 4.9 21.2 1.0

Chlorine binding site 7 out of 8 in 5qch

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Chlorine binding site 7 out of 8 in the Crystal Structure of Human Cathepsin-S with Bound Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Human Cathepsin-S with Bound Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl803

b:21.9
occ:1.00
 CL3 D:BJS803 0.0 21.9 1.0
C74 D:BJS803 1.8 19.9 1.0
C73 D:BJS803 2.7 17.4 1.0
C75 D:BJS803 2.7 16.3 1.0
NH2 D:ARG141 3.0 33.2 1.0
C85 D:BJS803 3.1 14.8 1.0
C89 D:BJS803 3.7 15.3 1.0
O D:HOH1120 3.7 26.4 1.0
N87 D:BJS803 3.9 13.4 1.0
C72 D:BJS803 4.0 14.5 1.0
C76 D:BJS803 4.0 14.5 1.0
CZ D:ARG141 4.2 40.6 1.0
C70 D:BJS803 4.5 16.2 1.0
O D:HOH1139 4.6 51.6 1.0
NE D:ARG141 4.9 29.3 1.0
O D:HOH1121 4.9 32.8 1.0

Chlorine binding site 8 out of 8 in 5qch

Go back to Chlorine Binding Sites List in 5qch
Chlorine binding site 8 out of 8 in the Crystal Structure of Human Cathepsin-S with Bound Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Human Cathepsin-S with Bound Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl803

b:20.3
occ:1.00
 CL4 D:BJS803 0.0 20.3 1.0
C55 D:BJS803 1.8 19.8 1.0
C56 D:BJS803 2.7 18.0 1.0
C54 D:BJS803 2.8 16.8 1.0
C66 D:BJS803 3.1 16.9 1.0
N D:GLY165 3.3 12.4 1.0
CA D:GLY165 3.5 12.0 1.0
C D:HIS164 3.6 13.9 1.0
C68 D:BJS803 3.9 17.0 1.0
O D:HIS164 4.0 12.2 1.0
C57 D:BJS803 4.0 16.9 1.0
C53 D:BJS803 4.0 15.5 1.0
CA D:GLY137 4.1 13.6 1.0
SD D:MET71 4.1 17.3 1.0
N D:HIS164 4.2 8.9 1.0
CE D:MET71 4.3 13.0 1.0
CA D:HIS164 4.3 7.7 1.0
O D:HOH1082 4.5 21.1 1.0
C51 D:BJS803 4.6 16.0 1.0
N D:GLY137 4.8 13.5 1.0
C D:ASN163 4.9 13.4 1.0
O D:GLY69 4.9 15.6 1.0
O D:VAL136 4.9 15.8 1.0
OG D:SER25 4.9 20.0 1.0
CG2 D:VAL162 4.9 14.4 1.0
C D:GLY165 5.0 16.1 1.0

Reference:

S.D.Bembenek, M.K.Ameriks, T.Mirzadegan, H.Yang, C.Shao, S.K.Burley. Crystal Structure of Human Cathepsin-S with Bound Ligand To Be Published.
Page generated: Fri Jul 26 15:27:40 2024

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