Structure of PDB 1ayv Chain A Binding Site BS01

Receptor Information
>1ayv 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 IDIN6
InChIInChI=1S/C31H39N5O6S/c1-20(2)15-24(33-30(39)41-17-22-11-7-5-8-12-22)27(37)35-36-28(38)26-19-43-29(32-26)25(16-21(3)4)34-31(40)42-18-23-13-9-6-10-14-23/h5-14,19-21,24-25H,15-18H2,1-4H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t24-,25-/m0/s1
InChIKeyFNMSKYFYFLZDOO-DQEYMECFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](c1nc(cs1)C(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)NC(=O)OCc3ccccc3
CACTVS 3.341CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c2csc(n2)[CH](CC(C)C)NC(=O)OCc3ccccc3
CACTVS 3.341CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)OCc3ccccc3
OpenEye OEToolkits 1.5.0CC(C)CC(c1nc(cs1)C(=O)NNC(=O)C(CC(C)C)NC(=O)OCc2ccccc2)NC(=O)OCc3ccccc3
ACDLabs 10.04O=C(OCc1ccccc1)NC(c2nc(cs2)C(=O)NNC(=O)C(NC(=O)OCc3ccccc3)CC(C)C)CC(C)C
FormulaC31 H39 N5 O6 S
NameN-[2-[1-(N-BENZYLOXYCARBONYLAMINO)-3-METHYLBUTYL]THIAZOL-4-YLCARBONYL]-N'-(BENZYLOXYCARBONYL-L-LEUCINYL)HYDRAZIDE
ChEMBLCHEMBL57836
DrugBank
ZINCZINC000015283330
PDB chain1ayv 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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PDB1ayv Design of potent and selective human cathepsin K inhibitors that span the active site.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Q19 G20 Q21 G23 C25 W26 D61 G64 G65 G66 Y67 H162 W184
Binding residue
(residue number reindexed from 1)		Q19 G20 Q21 G23 C25 W26 D61 G64 G65 G66 Y67 H162 W184
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.00,Ki=10nM
BindingDB: Ki=10.0nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1ayv, PDBe:1ayv, PDBj:1ayv
PDBsum1ayv
PubMed9405598
UniProtP43235|CATK_HUMAN Cathepsin K (Gene Name=CTSK)

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