Structure of PDB 4bs5 Chain A Binding Site BS01

Receptor Information
>4bs5 Chain A (length=219) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLPDTVDWREKGCVTEVKYQGSCGACWAFSAVGALEGQLKLKTGKLISLS
AQNLVDCSNEEKYGNKGCGGGYMTEAFQYIIDNGGIEADASYPYKAMDEK
CHYNSKNRAATCSRYIQLPFGDEDALKEAVATKGPVSVGIDASHSSFFFY
KSGVYDDPSCTGNVNHGVLVVGYGTLDGKDYWLVKNSWGLNFGDQGYIRM
ARNNKNHCGIASYCSYPEI
Ligand information
Ligand IDMG2
InChIInChI=1S/C16H18F3N3O3S/c17-16(18,19)11-3-1-2-4-13(11)26(24,25)10-7-12(21-8-10)14(23)22-15(9-20)5-6-15/h1-4,9-10,12,20-21H,5-8H2,(H,22,23)/b20-9+/t10-,12+/m1/s1
InChIKeyWIKZXNNJWQPKLI-FGAGOUGJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2[H]/N=C/C1(CC1)NC(=O)[C@@H]2C[C@H](CN2)S(=O)(=O)c3ccccc3C(F)(F)F
CACTVS 3.385FC(F)(F)c1ccccc1[S](=O)(=O)[C@H]2CN[C@@H](C2)C(=O)NC3(CC3)C=N
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C(F)(F)F)S(=O)(=O)C2CC(NC2)C(=O)NC3(CC3)C=N
CACTVS 3.385FC(F)(F)c1ccccc1[S](=O)(=O)[CH]2CN[CH](C2)C(=O)NC3(CC3)C=N
ACDLabs 12.01O=C(NC1(C=[N@H])CC1)C3NCC(S(=O)(=O)c2ccccc2C(F)(F)F)C3
FormulaC16 H18 F3 N3 O3 S
Name(2S,4R)-N-[1-(iminomethyl)cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonyl-pyrrolidine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain4bs5 Chain A Residue 1341 [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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PDB4bs5 Identification of Potent and Selective Cathepsin S (Cats) Inhibitors Containing Different Central Cyclic Scaffolds.
Resolution1.25 Å
Binding residue
(original residue number in PDB)		G145 C147 G191 G192 Y193 M194 G260 V285 N286 H287 Y334
Binding residue
(residue number reindexed from 1)		G24 C26 G70 G71 Y72 M73 G139 V164 N165 H166 Y213
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.22,IC50=6nM
Enzymatic activity
Catalytic site (original residue number in PDB) Q141 C147 H287 N307
Catalytic site (residue number reindexed from 1) Q20 C26 H166 N186
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:4bs5, PDBe:4bs5, PDBj:4bs5
PDBsum4bs5
PubMed24224654
UniProtO70370|CATS_MOUSE Cathepsin S (Gene Name=Ctss)

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