Structure of PDB 1npz Chain A Binding Site BS01

Receptor Information
>1npz Chain A (length=217) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVTLSA
QNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQ
YDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRS
GVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMAR
NKGNHCGIASFPSYPEI
Ligand information
Ligand IDC1P
InChIInChI=1S/C28H39N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,22,24,26H,13-21H2,1-2H3,(H,29,32)(H,30,33)/t24-,26-/m0/s1
InChIKeyIHIAYQGDASIWGA-AHWVRZQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(C)CC(C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c2ccccc2)NC(=O)N3CCOCC3
CACTVS 3.370CC(C)C[CH](NC(=O)N1CCOCC1)C(=O)N[CH](CCc2ccccc2)CC[S](=O)(=O)c3ccccc3
CACTVS 3.370CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc2ccccc2)CC[S](=O)(=O)c3ccccc3
ACDLabs 12.01O=C(NC(C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c2ccccc2)CC(C)C)N3CCOCC3
FormulaC28 H39 N3 O5 S
NameN~2~-(morpholin-4-ylcarbonyl)-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-leucinamide;
K11017, bound form
ChEMBL
DrugBank
ZINCZINC000015826671
PDB chain1npz Chain A Residue 468 [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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PDB1npz Specificity determinants of human cathepsin s revealed by crystal structures of complexes.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Q19 C25 N67 G68 G69 F70 A140 N163 H164 W186
Binding residue
(residue number reindexed from 1)		Q19 C25 N67 G68 G69 F70 A140 N163 H164 W186
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.89,Ki=13nM
Enzymatic activity
Catalytic site (original residue number in PDB) Q19 C25 H164 N184
Catalytic site (residue number reindexed from 1) Q19 C25 H164 N184
Enzyme Commision number 3.4.22.27: cathepsin S.
Gene Ontology
Molecular Function
GO:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1npz, PDBe:1npz, PDBj:1npz
PDBsum1npz
PubMed12641451
UniProtP25774|CATS_HUMAN Cathepsin S (Gene Name=CTSS)

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