Structure of PDB 1tu6 Chain B Binding Site BS01

Receptor Information
>1tu6 Chain B (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 IDFSP
InChIInChI=1S/C23H29FN4O4/c1-2-3-5-18(20(29)21(30)27-19-10-13-25-28-19)26-22(31)32-15-23(11-4-12-23)14-16-6-8-17(24)9-7-16/h6-10,13,18H,2-5,11-12,14-15H2,1H3,(H,26,31)(H2,25,27,28,30)/t18-/m0/s1
InChIKeyQTPYRNAKLBXKNP-SFHVURJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCC[CH](NC(=O)OCC1(CCC1)Cc2ccc(F)cc2)C(=O)C(=O)Nc3[nH]ncc3
CACTVS 3.341CCCC[C@H](NC(=O)OCC1(CCC1)Cc2ccc(F)cc2)C(=O)C(=O)Nc3[nH]ncc3
OpenEye OEToolkits 1.5.0CCCCC(C(=O)C(=O)Nc1ccn[nH]1)NC(=O)OCC2(CCC2)Cc3ccc(cc3)F
OpenEye OEToolkits 1.5.0CCCC[C@@H](C(=O)C(=O)Nc1ccn[nH]1)NC(=O)OCC2(CCC2)Cc3ccc(cc3)F
ACDLabs 10.04O=C(C(=O)C(NC(=O)OCC2(Cc1ccc(F)cc1)CCC2)CCCC)Nc3ccnn3
FormulaC23 H29 F N4 O4
Name[1-(4-FLUOROBENZYL)CYCLOBUTYL]METHYL (1S)-1-[OXO(1H-PYRAZOL-5-YLAMINO)ACETYL]PENTYLCARBAMATE
ChEMBLCHEMBL185097
DrugBankDB01858
ZINCZINC000003817099
PDB chain1tu6 Chain A Residue 551 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1tu6 Potent and selective P2-P3 ketoamide inhibitors of cathepsin K with improved pharmacokinetic properties via favorable P1', P1, and/or P3 substitutions
Resolution1.75 Å
Binding residue
(original residue number in PDB)		N132 Q135 V204 G205
Binding residue
(residue number reindexed from 1)		N18 Q21 V90 G91
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.08,IC50=0.83nM
BindingDB: IC50=0.832nM
Enzymatic activity
Catalytic site (original residue number in PDB) Q133 C139 H276 N296
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:1tu6, PDBe:1tu6, PDBj:1tu6
PDBsum1tu6
PubMed15341947
UniProtP43235|CATK_HUMAN Cathepsin K (Gene Name=CTSK)

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