Structure of PDB 1tu6 Chain A Binding Site BS01

Receptor Information
>1tu6 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 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
Global viewLocal viewStructure summary

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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)		Q133 G137 C139 G178 G179 G180 Y181 A248 N275 H276
Binding residue
(residue number reindexed from 1)		Q19 G23 C25 G64 G65 G66 Y67 A134 N161 H162
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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