Structure of PDB 1q6k Chain A Binding Site BS01

Receptor Information
>1q6k 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 IDTCO
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h9-11H,4-8H2,1-3H3,(H,14,16)/t11-/m1/s1
InChIKeyBDSGOSWEKUGHOV-LLVKDONJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)NC(C=O)C1CCCCC1
ACDLabs 10.04O=C(OC(C)(C)C)NC(C=O)C1CCCCC1
CACTVS 3.341CC(C)(C)OC(=O)N[CH](C=O)C1CCCCC1
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CC(C)(C)OC(=O)N[C@H](C=O)C1CCCCC1
FormulaC13 H23 N O3
NameTERT-BUTYL(1S)-1-CYCLOHEXYL-2-OXOETHYLCARBAMATE
ChEMBLCHEMBL92567
DrugBankDB04523
ZINC
PDB chain1q6k Chain A Residue 0 [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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PDB1q6k Exploration of the P1 SAR of aldehyde cathepsin K inhibitors
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G23 C25 G64 G65 G66 L160 N161
Binding residue
(residue number reindexed from 1)		G23 C25 G64 G65 G66 L160 N161
Annotation score1
Binding affinityMOAD: ic50=26nM
PDBbind-CN: -logKd/Ki=7.59,IC50=26nM
BindingDB: IC50=26nM
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:1q6k, PDBe:1q6k, PDBj:1q6k
PDBsum1q6k
PubMed14684342
UniProtP43235|CATK_HUMAN Cathepsin K (Gene Name=CTSK)

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