Structure of PDB 2r9n Chain B Binding Site BS01

Receptor Information
>2r9n Chain B (length=217) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSA
QNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQ
YDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRS
GVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMAR
NKGNHCGIASFPSYPEI
Ligand information
Ligand IDY14
InChIInChI=1S/C26H37N5O3/c27-19-26(11-12-30(20-26)18-22-9-5-2-6-10-22)29-24(32)23(17-21-7-3-1-4-8-21)28-25(33)31-13-15-34-16-14-31/h2,5-6,9-10,21,23H,1,3-4,7-8,11-18,20H2,(H,28,33)(H,29,32)/t23-,26+/m0/s1
InChIKeyOHVQFYYBGNOGJV-JYFHCDHNSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NC(C(=O)NC2(C#N)CCN(Cc1ccccc1)C2)CC3CCCCC3)N4CCOCC4
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[N@]2CC[C@](C2)(C#N)NC(=O)[C@H](CC3CCCCC3)NC(=O)N4CCOCC4
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN2CCC(C2)(C#N)NC(=O)C(CC3CCCCC3)NC(=O)N4CCOCC4
CACTVS 3.341O=C(N[C@]1(CCN(Cc2ccccc2)C1)C#N)[C@H](CC3CCCCC3)NC(=O)N4CCOCC4
CACTVS 3.341O=C(N[C]1(CCN(Cc2ccccc2)C1)C#N)[CH](CC3CCCCC3)NC(=O)N4CCOCC4
FormulaC26 H37 N5 O3
NameN-[(1S)-2-{[(3S)-1-benzyl-3-cyanopyrrolidin-3-yl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide
ChEMBL
DrugBank
ZINCZINC000038970700
PDB chain2r9n Chain B Residue 281 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2r9n Design and Synthesis of Reversible Inhibitors of Cathepsin S: alpha,alpha-Disubstitution at the P1 Residue Provides Potent Inhibitors in Cellular Assays and In Vivo Models of Antigen Presentation
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G23 C25 N67 G68 G69 F70 M71 A140 V162 N163
Binding residue
(residue number reindexed from 1)		G23 C25 N67 G68 G69 F70 M71 A140 V162 N163
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2r9n, PDBe:2r9n, PDBj:2r9n
PDBsum2r9n
PubMed
UniProtP25774|CATS_HUMAN Cathepsin S (Gene Name=CTSS)

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