Structure of PDB 4p6e Chain A Binding Site BS01

Receptor Information
>4p6e Chain A (length=219) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLS
AQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKC
QYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYR
SGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMA
RNKGNHCGIASFPSYPEIE
Ligand information
Ligand ID2FC
InChIInChI=1S/C23H28N4O2/c1-26-12-14-27(15-13-26)23(29)24-19-11-10-17-8-5-9-21(20(17)16-19)25-22(28)18-6-3-2-4-7-18/h2-4,6-7,10-11,16,21H,5,8-9,12-15H2,1H3,(H,24,29)(H,25,28)/t21-/m1/s1
InChIKeyQTWWLOSRVGQGNN-OAQYLSRUSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N1CCN(C)CC1)Nc2cc4c(cc2)CCCC4NC(=O)c3ccccc3
CACTVS 3.385CN1CCN(CC1)C(=O)Nc2ccc3CCC[CH](NC(=O)c4ccccc4)c3c2
OpenEye OEToolkits 1.9.2CN1CCN(CC1)C(=O)Nc2ccc3c(c2)C(CCC3)NC(=O)c4ccccc4
OpenEye OEToolkits 1.9.2CN1CCN(CC1)C(=O)Nc2ccc3c(c2)[C@@H](CCC3)NC(=O)c4ccccc4
CACTVS 3.385CN1CCN(CC1)C(=O)Nc2ccc3CCC[C@@H](NC(=O)c4ccccc4)c3c2
FormulaC23 H28 N4 O2
NameN-[(8R)-8-(benzoylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methylpiperazine-1-carboxamide
ChEMBL
DrugBank
ZINCZINC000223254916
PDB chain4p6e Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4p6e Discovery of Cathepsin S Inhibitor LY3000328 for the Treatment of Abdominal Aortic Aneurysm.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G62 G68 G69 F70 M71 N163 G165 F211
Binding residue
(residue number reindexed from 1)		G63 G69 G70 F71 M72 N164 G166 F212
Annotation score1
Binding affinityMOAD: ic50=1290nM
PDBbind-CN: -logKd/Ki=5.89,IC50=1290nM
BindingDB: IC50=1290nM
Enzymatic activity
Catalytic site (original residue number in PDB) Q19 C25 H164 N184
Catalytic site (residue number reindexed from 1) Q20 C26 H165 N185
Enzyme Commision number 3.4.22.27: cathepsin S.
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:4p6e, PDBe:4p6e, PDBj:4p6e
PDBsum4p6e
PubMed25313327
UniProtP25774|CATS_HUMAN Cathepsin S (Gene Name=CTSS)

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