Structure of PDB 4mzs Chain A Binding Site BS01

Receptor Information
>4mzs Chain A (length=218) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPDTVDWREKGCVTEVKYQGSCGACWAFSAVGALEGQLKLKTGKLISLSA
QNLVDCSNEEKYGNKGCGGGYMTEAFQYIIDNGGIEADASYPYKAMDEKC
HYNSKNRAATCSRYIQLPFGDEDALKEAVATKGPVSVGIDASHSSFFFYK
SGVYDDPSCTGNVNHGVLVVGYGTLDGKDYWLVKNSWGLNFGDQGYIRMA
RNNKNHCGIASYCSYPEI
Ligand information
Ligand ID2EV
InChIInChI=1S/C18H23ClN4O5S/c19-15-3-1-2-4-16(15)29(26,27)23-11-13(17(24)21-6-5-20)14(12-23)18(25)22-7-9-28-10-8-22/h1-5,13-14,20H,6-12H2,(H,21,24)/b20-5+/t13-,14-/m1/s1
InChIKeyPZXUNWUKBPZQOX-HASADGDUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)S(=O)(=O)N2CC(C(C2)C(=O)N3CCOCC3)C(=O)NCC=N)Cl
OpenEye OEToolkits 1.7.6[H]/N=C/CNC(=O)[C@@H]1CN(C[C@H]1C(=O)N2CCOCC2)S(=O)(=O)c3ccccc3Cl
CACTVS 3.385Clc1ccccc1[S](=O)(=O)N2C[C@H]([C@@H](C2)C(=O)N3CCOCC3)C(=O)NCC=N
ACDLabs 12.01O=C(N1CCOCC1)C3C(C(=O)NCC=[N@H])CN(S(=O)(=O)c2ccccc2Cl)C3
CACTVS 3.385Clc1ccccc1[S](=O)(=O)N2C[CH]([CH](C2)C(=O)N3CCOCC3)C(=O)NCC=N
FormulaC18 H23 Cl N4 O5 S
Name(3S,4S)-1-[(2-chlorophenyl)sulfonyl]-N-[(2E)-2-iminoethyl]-4-(morpholin-4-ylcarbonyl)pyrrolidine-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain4mzs Chain A Residue 401 [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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PDB4mzs Identification of potent and selective cathepsin S inhibitors containing different central cyclic scaffolds.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		G145 C147 K187 G191 G192 Y193 M194 V285 N286 Y334
Binding residue
(residue number reindexed from 1)		G23 C25 K65 G69 G70 Y71 M72 V163 N164 Y212
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.92,IC50=0.012uM
Enzymatic activity
Catalytic site (original residue number in PDB) Q141 C147 H287 N307
Catalytic site (residue number reindexed from 1) Q19 C25 H165 N185
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:4mzs, PDBe:4mzs, PDBj:4mzs
PDBsum4mzs
PubMed24224654
UniProtO70370|CATS_MOUSE Cathepsin S (Gene Name=Ctss)

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