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Chlorine in PDB 2hh5: Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide

Enzymatic activity of Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide

All present enzymatic activity of Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide:
3.4.22.27;

Protein crystallography data

The structure of Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide, PDB code: 2hh5 was solved by G.Spraggon, M.Hornsby, S.A.Lesley, D.C.Tully, J.L.Harris, D.S.Karenewsky, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.20 / 1.80
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 109.542, 109.542, 98.529, 90.00, 90.00, 120.00
R / Rfree (%) 17.3 / 22

Other elements in 2hh5:

The structure of Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide also contains other interesting chemical elements:

Fluorine (F) 12 atoms
Zinc (Zn) 6 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide (pdb code 2hh5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide, PDB code: 2hh5:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 2hh5

Go back to Chlorine Binding Sites List in 2hh5
Chlorine binding site 1 out of 2 in the Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide


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 Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl801

b:24.4
occ:1.00
ZN B:ZN601 2.2 21.5 1.0
NE2 B:GLN19 3.0 23.3 1.0
C4 B:GNQ501 3.3 17.0 1.0
ND1 B:HIS164 3.3 19.2 1.0
CE1 B:HIS164 3.4 21.5 1.0
N1 B:GNQ501 3.5 20.9 1.0
C8 B:GNQ501 3.5 21.4 1.0
NE1 B:TRP186 3.6 21.5 1.0
CD B:GLN19 3.7 25.6 1.0
SG B:CYS25 3.7 20.4 1.0
CB B:CYS25 3.7 21.1 1.0
OE1 B:GLN19 3.7 23.3 1.0
C7 B:GNQ501 3.8 18.6 1.0
C9 B:GNQ501 4.1 22.5 1.0
CZ2 B:TRP186 4.1 22.7 1.0
CE2 B:TRP186 4.2 20.4 1.0
C3 B:GNQ501 4.4 21.5 1.0
CE2 A:PHE146 4.4 28.9 1.0
CD2 A:LEU147 4.4 30.6 1.0
CA B:GLY23 4.5 22.0 1.0
N B:CYS25 4.6 20.4 1.0
CD1 A:LEU147 4.6 25.2 1.0
CG B:HIS164 4.7 19.5 1.0
NE2 B:HIS164 4.7 19.7 1.0
CA B:CYS25 4.7 20.1 1.0
CD2 A:PHE146 4.7 28.4 1.0
CD1 B:TRP186 4.7 21.6 1.0
CG A:LEU147 4.8 25.5 1.0
C B:GLY23 4.9 22.9 1.0
CG B:GLN19 5.0 27.6 1.0
O B:CYS22 5.0 24.4 1.0

Chlorine binding site 2 out of 2 in 2hh5

Go back to Chlorine Binding Sites List in 2hh5
Chlorine binding site 2 out of 2 in the Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide


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 Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl802

b:24.8
occ:1.00
ZN A:ZN701 2.3 22.8 1.0
NE2 A:GLN19 3.0 25.1 1.0
C4 A:GNQ401 3.2 20.6 1.0
N1 A:GNQ401 3.4 21.2 1.0
ND1 A:HIS164 3.4 22.9 1.0
CE1 A:HIS164 3.5 21.5 1.0
C8 A:GNQ401 3.5 23.1 1.0
NE1 A:TRP186 3.6 23.8 1.0
C7 A:GNQ401 3.7 23.9 1.0
SG A:CYS25 3.7 23.6 1.0
CD A:GLN19 3.7 31.1 1.0
CB A:CYS25 3.8 24.8 1.0
OE1 A:GLN19 3.9 24.6 1.0
C9 A:GNQ401 4.0 23.8 1.0
CZ2 A:TRP186 4.1 21.3 1.0
CD2 B:LEU147 4.1 25.9 1.0
CE2 A:TRP186 4.2 21.7 1.0
CE2 B:PHE146 4.3 28.8 1.0
C3 A:GNQ401 4.4 22.2 1.0
CA A:GLY23 4.4 26.4 1.0
CD1 B:LEU147 4.5 25.1 1.0
N A:CYS25 4.6 25.0 1.0
CG A:HIS164 4.7 20.6 1.0
CD2 B:PHE146 4.7 26.1 1.0
CG B:LEU147 4.7 23.8 1.0
NE2 A:HIS164 4.7 20.4 1.0
CD1 A:TRP186 4.8 23.1 1.0
CA A:CYS25 4.8 25.6 1.0
C A:GLY23 4.9 26.2 1.0
O A:CYS22 4.9 26.0 1.0
CG A:GLN19 4.9 30.8 1.0
C10 A:GNQ401 5.0 23.5 1.0

Reference:

D.C.Tully, H.Liu, A.K.Chatterjee, P.B.Alper, R.Epple, J.A.Williams, M.J.Roberts, D.H.Woodmansee, B.T.Masick, C.Tumanut, J.Li, G.Spraggon, M.Hornsby, J.Chang, T.Tuntland, T.Hollenbeck, P.Gordon, J.L.Harris, D.S.Karanewsky. Synthesis and Sar of Arylaminoethyl Amides As Noncovalent Inhibitors of Cathepsin S: P3 Cyclic Ethers. Bioorg.Med.Chem.Lett. V. 16 5112 2006.
ISSN: ISSN 0960-894X
PubMed: 16876402
DOI: 10.1016/J.BMCL.2006.07.033
Page generated: Sat Dec 12 09:07:18 2020

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