Structure of PDB 4bsq Chain A Binding Site BS01

Receptor Information
>4bsq 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 IDQQV
InChIInChI=1S/C19H25N3O5S/c20-6-7-21-18(23)16-12-15(28(25,26)14-4-2-1-3-5-14)13-17(16)19(24)22-8-10-27-11-9-22/h1-6,15-17,20H,7-13H2,(H,21,23)/b20-6+/t15-,16-,17-/m1/s1
InChIKeyXITNEGQOZBCTJS-AFLVBBNASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2[H]/N=C/CNC(=O)[C@@H]1C[C@H](C[C@H]1C(=O)N2CCOCC2)S(=O)(=O)c3ccccc3
ACDLabs 12.01O=C(N1CCOCC1)C3CC(S(=O)(=O)c2ccccc2)CC3C(=O)NCC=[N@H]
OpenEye OEToolkits 1.9.2c1ccc(cc1)S(=O)(=O)C2CC(C(C2)C(=O)N3CCOCC3)C(=O)NCC=N
CACTVS 3.385N=CCNC(=O)[C@@H]1C[C@H](C[C@H]1C(=O)N2CCOCC2)[S](=O)(=O)c3ccccc3
CACTVS 3.385N=CCNC(=O)[CH]1C[CH](C[CH]1C(=O)N2CCOCC2)[S](=O)(=O)c3ccccc3
FormulaC19 H25 N3 O5 S
Name(1R,2R,4R)-N-(2-azanylideneethyl)-2-morpholin-4-ylcarbonyl-4-(phenylsulfonyl)cyclopentane-1-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain4bsq Chain A Residue 1341 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bsq Identification of Potent and Selective Cathepsin S (Cats) Inhibitors Containing Different Central Cyclic Scaffolds.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		G145 C147 K187 G191 G192 Y193 V285 N286 H287 Y334
Binding residue
(residue number reindexed from 1)		G24 C26 K66 G70 G71 Y72 V164 N165 H166 Y213
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.15,IC50=0.7nM
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:4bsq, PDBe:4bsq, PDBj:4bsq
PDBsum4bsq
PubMed24224654
UniProtO70370|CATS_MOUSE Cathepsin S (Gene Name=Ctss)

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