Structure of PDB 1ms6 Chain A Binding Site BS01

Receptor Information
>1ms6 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]
LPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSA
QNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQ
YDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRS
GVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMAR
NKGNHCGIASFPSYPEI
Ligand information
Ligand IDBLN
InChIInChI=1S/C21H30N4O4/c1-16(2)12-19(24-21(27)25-8-10-28-11-9-25)20(26)23-18(13-22)15-29-14-17-6-4-3-5-7-17/h3-7,16,18-19H,8-12,14-15H2,1-2H3,(H,23,26)(H,24,27)/t18-,19+/m1/s1
InChIKeyLXEDKIMJQBOMSU-MOPGFXCFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](COCc2ccccc2)C#N
ACDLabs 10.04O=C(NC(C(=O)NC(C#N)COCc1ccccc1)CC(C)C)N2CCOCC2
CACTVS 3.341CC(C)C[CH](NC(=O)N1CCOCC1)C(=O)N[CH](COCc2ccccc2)C#N
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)N[C@@H](COCc1ccccc1)C#N)NC(=O)N2CCOCC2
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NC(COCc1ccccc1)C#N)NC(=O)N2CCOCC2
FormulaC21 H30 N4 O4
NameMORPHOLINE-4-CARBOXYLIC ACID [1S-(2-BENZYLOXY-1R-CYANO-ETHYLCARBAMOYL)-3-METHYL-BUTYL]AMIDE
ChEMBLCHEMBL153813
DrugBankDB03767
ZINCZINC000006616189
PDB chain1ms6 Chain A Residue 281 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ms6 Design and synthesis of dipeptide nitriles as reversible and potent Cathepsin S inhibitors
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G23 C25 G68 G69 F70 M71 A140 F146 N163
Binding residue
(residue number reindexed from 1)		G23 C25 G68 G69 F70 M71 A140 F146 N163
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.52,Kd=0.3nM
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:1ms6, PDBe:1ms6, PDBj:1ms6
PDBsum1ms6
PubMed12459015
UniProtP25774|CATS_HUMAN Cathepsin S (Gene Name=CTSS)

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