Structure of PDB 3kw9 Chain A Binding Site BS01

Receptor Information
>3kw9 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 IDORG
InChIInChI=1S/C14H21N7/c15-10-12-18-13(17-11-4-2-1-3-5-11)20-14(19-12)21-8-6-16-7-9-21/h11,16H,1-9H2,(H,17,18,19,20)
InChIKeyZBLLHXCRPWKVCY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C1CCC(CC1)Nc2nc(nc(n2)N3CCNCC3)C#N
CACTVS 3.352N#Cc1nc(NC2CCCCC2)nc(n1)N3CCNCC3
FormulaC14 H21 N7
Name4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile
ChEMBLCHEMBL1084679
DrugBank
ZINCZINC000006745699
PDB chain3kw9 Chain A Residue 216 [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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PDB3kw9 Design and optimization of a series of novel 2-cyano-pyrimidines as cathepsin K inhibitors.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Q19 G23 C25 G65 G66 Y67 A134 L160 N161 H162 L209
Binding residue
(residue number reindexed from 1)		Q19 G23 C25 G65 G66 Y67 A134 L160 N161 H162 L209
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.00,IC50=1nM
BindingDB: IC50=1nM
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:3kw9, PDBe:3kw9, PDBj:3kw9
PDBsum3kw9
PubMed20149657
UniProtP43235|CATK_HUMAN Cathepsin K (Gene Name=CTSK)

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