Structure of PDB 1u9v Chain A Binding Site BS01

Receptor Information
>1u9v 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 IDIHE
InChIInChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)
InChIKeyOGODDSLNRULSMM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1CCN(CC1)CCn2cnc3c2nc(nc3NC4CCCCC4)C#N
ACDLabs 10.04N#Cc2nc1n(cnc1c(n2)NC3CCCCC3)CCN4CCN(CC4)C
CACTVS 3.341CN1CCN(CC1)CCn2cnc3c(NC4CCCCC4)nc(nc23)C#N
FormulaC19 H28 N8
Name6-(CYCLOHEXYLAMINO)-9-[2-(4-METHYLPIPERAZIN-1-YL)-ETHYL]-9H-PURINE-2-CARBONITRILE;
NVP-ABE854
ChEMBLCHEMBL363847
DrugBankDB07965
ZINCZINC000022932245
PDB chain1u9v Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1u9v Novel purine nitrile derived inhibitors of the cysteine protease cathepsin K
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G23 C25 G65 G66 Y67 A134 H162
Binding residue
(residue number reindexed from 1)		G23 C25 G65 G66 Y67 A134 H162
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.22,IC50=6nM
BindingDB: IC50=6nM
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:1u9v, PDBe:1u9v, PDBj:1u9v
PDBsum1u9v
PubMed15537340
UniProtP43235|CATK_HUMAN Cathepsin K (Gene Name=CTSK)

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