Structure of PDB 1au0 Chain A Binding Site BS01

Receptor Information
>1au0 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 IDSDK
InChIInChI=1S/C31H42N4O7/c1-21(2)15-26(34-30(39)41-19-23-11-7-5-8-12-23)28(37)32-17-25(36)18-33-29(38)27(16-22(3)4)35-31(40)42-20-24-13-9-6-10-14-24/h5-14,21-22,26-27H,15-20H2,1-4H3,(H,32,37)(H,33,38)(H,34,39)(H,35,40)/t26-,27-/m0/s1
InChIKeyAPGQPPIXNOCMOK-SVBPBHIXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NCC(=O)CNC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)NC(=O)OCc2ccccc2
ACDLabs 10.04O=C(OCc1ccccc1)NC(C(=O)NCC(=O)CNC(=O)C(NC(=O)OCc2ccccc2)CC(C)C)CC(C)C
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)NC(=O)OCc2ccccc2
CACTVS 3.341CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CNC(=O)[CH](CC(C)C)NC(=O)OCc2ccccc2
CACTVS 3.341CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2
FormulaC31 H42 N4 O7
Name1,3-BIS[[N-[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL]AMINO]-2-PROPANONE;
SYMMETRIC DIACYLAMINOETHYL KETONE
ChEMBLCHEMBL281540
DrugBank
ZINCZINC000028771534
PDB chain1au0 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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PDB1au0 Structure and Design of Potent and Selective Cathepsin K Inhibitors
Resolution2.6 Å
Binding residue
(original residue number in PDB)		N18 Q19 G20 G23 C25 G65 G66 Y67 L160 N161 H162
Binding residue
(residue number reindexed from 1)		N18 Q19 G20 G23 C25 G65 G66 Y67 L160 N161 H162
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.66,Ki=22nM
BindingDB: Ki=22nM
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:1au0, PDBe:1au0, PDBj:1au0
PDBsum1au0
PubMed
UniProtP43235|CATK_HUMAN Cathepsin K (Gene Name=CTSK)

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