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Structure of PDB 1ayu Chain A Binding Site BS01

Receptor Information
>1ayu 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 IDINA
InChIInChI=1S/C29H40N6O7/c1-19(2)15-23(30-28(39)41-17-21-11-7-5-8-12-21)25(36)32-34-27(38)35-33-26(37)24(16-20(3)4)31-29(40)42-18-22-13-9-6-10-14-22/h5-14,19-20,23-24H,15-18H2,1-4H3,(H,30,39)(H,31,40)(H,32,36)(H,33,37)(H2,34,35,38)/t23-,24-/m0/s1
InChIKeyHGDUWJVGIGLVOH-ZEQRLZLVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2
ACDLabs 10.04O=C(OCc1ccccc1)NC(C(=O)NNC(=O)NNC(=O)C(NC(=O)OCc2ccccc2)CC(C)C)CC(C)C
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NNC(=O)NNC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)NC(=O)OCc2ccccc2
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)NNC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)NC(=O)OCc2ccccc2
CACTVS 3.341CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[CH](CC(C)C)NC(=O)OCc2ccccc2
FormulaC29 H40 N6 O7
Name1,5-BIS(N-BENZYLOXYCARBONYL-L-LEUCINYL)CARBOHYDRAZIDE
ChEMBLCHEMBL115357
DrugBankDB03891
ZINCZINC000014880956
PDB chain1ayu Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1ayu Design of potent and selective human cathepsin K inhibitors that span the active site.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Q19 G20 Q21 C22 G23 C25 W26 D61 G65 G66 Y67 H162 W184
Binding residue
(residue number reindexed from 1)		Q19 G20 Q21 C22 G23 C25 W26 D61 G65 G66 Y67 H162 W184
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.15,Ki=0.7nM
BindingDB: Ki=0.7nM
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:1ayu, PDBe:1ayu, PDBj:1ayu
PDBsum1ayu
PubMed9405598
UniProtP43235|CATK_HUMAN Cathepsin K (Gene Name=CTSK)

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