Brand  (β version)

PDB ID: 4DMY

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Ligands
Code Name Style Show Link
0LC (1r,2r)-N-(1-cyanocyclopropyl)-2-[(8-fluoro-1,3,4,5-tetrahydro-2h-pyrido[4,3-B]indol-2-yl)carbonyl]cyclohexanecarboxamide PoSSuM
SO4 Sulfate ion PoSSuM
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Structure summary

Code : 4DMY   PDBj   RCSB PDB   PDBe
Header : Hydrolase/Hydrolase inhibitor
Title : Cathepsin K inhibitor
Release Data : 2012-07-11
Compound :
mol_id molecule chains synonym
1 Cathepsin K A,B Cathepsin O, Cathepsin O2, Cathepsin X
ec: 3.4.22.38
fragment: unp residues 115-329
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Escherichia coli  (taxid:562)
gene: CTSK, CTSO, CTSO2
Authors : Dossetter, A.G., Beeley, H., Bowyer, J., Cook, C.R., Crawford, J.J., Finlayson, J.E., Heron, N.M., Heyes, C., Highton, A.J., Hudson, J.A., Kenny, P.W., Martin, S., MacFaul, P.A., McGuire, T.M., Gutierrez, P.M., Morley, A.D., Morris, J.J., Page, K.M., Rosenbrier Ribeiro, L., Sawney, H., Steinbacher, S., Krapp, S., Jestel, A., Smith, C., Vickers, M.
Keywords : Cathepsin K inhibitor, osteoarthritis, Hydrolase-Hydrolase inhibitor complex
Exp. method : X-RAY DIFFRACTION ( 1.63 Å )
Citation :

(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexanecarboxamide (AZD4996): a potent and highly selective cathepsin K inhibitor for the treatment of osteoarthritis.

Dossetter, A.G.,Beeley, H.,Bowyer, J.  et al.
(2012)  J.Med.Chem.  55 : 6363 - 6374

PubMed: 22742641
DOI: 10.1021/jm3007257

Reaction

Chain : A, B
UniProt : P43235 (CATK_HUMAN)
Reaction: EC: Evidence:
Physiological Direction:
Broad proteolytic activity. With small-molecule substrates and inhibitors, the major determinant of specificity is P2, which is preferably Leu, Met > Phe, and not Arg. 3.4.22.38 -
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