Structure of PDB 2auz Chain A Binding Site BS01

Receptor Information
>2auz Chain A (length=215) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSP
QNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNP
TGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVY
YDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNK
NNACGIANLASFPKM
Ligand information
Ligand IDCT2
InChIInChI=1S/C19H27NO3/c1-2-3-11-17(15-21)20-18(22)23-19(12-7-8-13-19)14-16-9-5-4-6-10-16/h4-6,9-10,15,17H,2-3,7-8,11-14H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyONABDOMWRCXLPX-KRWDZBQOSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCC[CH](NC(=O)OC1(CCCC1)Cc2ccccc2)C=O
ACDLabs 10.04O=C(OC2(Cc1ccccc1)CCCC2)NC(C=O)CCCC
OpenEye OEToolkits 1.5.0CCCCC(C=O)NC(=O)OC1(CCCC1)Cc2ccccc2
OpenEye OEToolkits 1.5.0CCCC[C@@H](C=O)NC(=O)OC1(CCCC1)Cc2ccccc2
CACTVS 3.341CCCC[C@H](NC(=O)OC1(CCCC1)Cc2ccccc2)C=O
FormulaC19 H27 N O3
Name1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-FORMYLPENTYL]CARBAMATE
ChEMBLCHEMBL117658
DrugBankDB07593
ZINCZINC000027091140
PDB chain2auz Chain A Residue 216 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2auz Semicarbazone-based inhibitors of cathepsin K, are they prodrugs for aldehyde inhibitors?
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G23 C25 G65 G66 A134 N161
Binding residue
(residue number reindexed from 1)		G23 C25 G65 G66 A134 N161
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.46,IC50=0.35nM
BindingDB: IC50=0.350000nM
Enzymatic activity
Catalytic site (original residue number in PDB) Q19 C25 H162 N182
Catalytic site (residue number reindexed from 1) Q19 C25 H162 N182
Enzyme Commision number 3.4.22.38: cathepsin K.
Gene Ontology
Molecular Function
GO:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:2auz, PDBe:2auz, PDBj:2auz
PDBsum2auz
PubMed16290936
UniProtP43235|CATK_HUMAN Cathepsin K (Gene Name=CTSK)

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