ISDA: 2HH5

Deposition Date 2006-06-27

Release Date 2006-08-15

Last Version Date 2024-11-20

Entry Detail

PDB ID:

2HH5

Keywords:

HYDROLASE

Title:

Crystal Structure of Cathepsin S in complex with a Zinc mediated non-covalent arylaminoethyl amide

Biological Source:

Source Organism(s):

Homo sapiens (Taxon ID: 9606)

Expression System(s):

Spodoptera frugiperda

Method Details:

Experimental Method:

X-RAY DIFFRACTION

Resolution:

1.80 Å

R-Value Free:

0.22

R-Value Work:

0.17

R-Value Observed:

0.17

Space Group:

H 3

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Macromolecular Entities

Structures with similar UniProt ID

Protein Blast

Polymer Type:polypeptide(L)
Molecule:Cathepsin S
Gene (Uniprot):CTSS
Chain IDs:A (auth: B), B (auth: A)
Chain Length:220
Number of Molecules:2
Biological Source:Homo sapiens

UniProt ID:P25774 Pfam ID:PF00112 EC:3.4.22.27

Ligand Molecules

GNQ

Primary Citation

Synthesis and SAR of arylaminoethyl amides as noncovalent inhibitors of cathepsin S: P3 cyclic ethers.

Tully, D.C, Liu, H, Chatterjee, A.K, Alper, P.B, Epple, R, Williams, J.A, Roberts, M.J, Woodmansee, D.H, Masick, B.T, Tumanut, C, Li, J, Spraggon, G, Hornsby, M, Chang, J, Tuntland, T, Hollenbeck, T, Gordon, P, Harris, J.L, Karanewsky, D.S.Show

Bioorg. Med. Chem. Lett. 16 5112 5117 (2006)

PMID: 16876402 DOI: 10.1016/j.bmcl.2006.07.033

Abstact

The synthesis and structure-activity relationship of a series of arylaminoethyl amide cathepsin S inhibitors are reported. Optimization of P3 and P2 groups to improve overall physicochemical properties resulted in significant improvements in oral bioavailability over early lead compounds. An X-ray structure of compound 37 bound to the active site of cathepsin S is also reported.

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Primary Citation of related structures

Abstact

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