Structure of PDB 3kx1 Chain A Binding Site BS01

Receptor Information
>3kx1 Chain A (length=213) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQN
LVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTG
KAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYD
ESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNN
ACGIANLASFPKM
Ligand information
Ligand IDKX1
InChIInChI=1S/C20H30N4/c21-16-20-22-18(11-8-14-24-12-6-3-7-13-24)15-19(23-20)17-9-4-1-2-5-10-17/h15,17H,1-14H2
InChIKeyUTNIKRVBYGTXDR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1c(nc(nc1C2CCCCCC2)C#N)CCCN3CCCCC3
CACTVS 3.352N#Cc1nc(CCCN2CCCCC2)cc(n1)C3CCCCCC3
FormulaC20 H30 N4
Name4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile
ChEMBLCHEMBL1084403
DrugBank
ZINCZINC000038216728
PDB chain3kx1 Chain A Residue 216 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kx1 Design and optimization of a series of novel 2-cyano-pyrimidines as cathepsin K inhibitors
Resolution1.51 Å
Binding residue
(original residue number in PDB)		G23 C25 G64 G65 G66 N161 H162
Binding residue
(residue number reindexed from 1)		G21 C23 G62 G63 G64 N159 H160
Annotation score1
Binding affinityMOAD: ic50=100nM
PDBbind-CN: -logKd/Ki=7.00,IC50=100nM
BindingDB: IC50=100nM
Enzymatic activity
Catalytic site (original residue number in PDB) Q19 C25 H162 N182
Catalytic site (residue number reindexed from 1) Q17 C23 H160 N180
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:3kx1, PDBe:3kx1, PDBj:3kx1
PDBsum3kx1
PubMed20149657
UniProtP43235|CATK_HUMAN Cathepsin K (Gene Name=CTSK)

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