Structure of PDB 2aux Chain A Binding Site BS01

Receptor Information
>2aux Chain A (length=213) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQN
LVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTG
KAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYD
ESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNN
ACGIANLASFPKM
Ligand information
Ligand IDCT1
InChIInChI=1S/C18H27NO3/c1-4-5-11-16(13-20)19-18(21)22-17(14(2)3)12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,4-5,11-12H2,1-3H3,(H,19,21)/t16-,17+/m0/s1
InChIKeyZLZXUNHJWVLGTE-DLBZAZTESA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCC[CH](NC(=O)O[CH](Cc1ccccc1)C(C)C)C=O
ACDLabs 10.04O=CC(NC(=O)OC(Cc1ccccc1)C(C)C)CCCC
OpenEye OEToolkits 1.5.0CCCCC(C=O)NC(=O)OC(Cc1ccccc1)C(C)C
OpenEye OEToolkits 1.5.0CCCC[C@@H](C=O)NC(=O)O[C@H](Cc1ccccc1)C(C)C
CACTVS 3.341CCCC[C@H](NC(=O)O[C@H](Cc1ccccc1)C(C)C)C=O
FormulaC18 H27 N O3
Name(1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-FORMYLPENTYL]CARBAMATE
ChEMBLCHEMBL113948
DrugBankDB07592
ZINCZINC000027083677
PDB chain2aux 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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PDB2aux Semicarbazone-based inhibitors of cathepsin K, are they prodrugs for aldehyde inhibitors?
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G23 C25 G64 G65 G66 L160 N161 H162
Binding residue
(residue number reindexed from 1)		G21 C23 G62 G63 G64 L158 N159 H160
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.30,IC50=0.50nM
BindingDB: IC50=0.500000nM
Enzymatic activity
Catalytic site (original residue number in PDB) Q19 C25 H162 N182
Catalytic site (residue number reindexed from 1) Q17 C23 H160 N180
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:2aux, PDBe:2aux, PDBj:2aux
PDBsum2aux
PubMed16290936
UniProtP43235|CATK_HUMAN Cathepsin K (Gene Name=CTSK)

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