Structure of PDB 3iej Chain A Binding Site BS01

Receptor Information
>3iej Chain A (length=221) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AALPDSVDWREKGCVTEVKYQGSCGASWAFSAVGALEAQLKLKTGKLVSL
SAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQK
CQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLY
RSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRM
ARNKGNHCGIASFPSYPEILQ
Ligand information
Ligand ID599
InChIInChI=1S/C29H30Cl2N4O3/c30-24-7-3-21(4-8-24)2-5-22-18-23(6-9-26(22)31)29-25-19-34(28(37)20-36)13-10-27(25)35(32-29)12-1-11-33-14-16-38-17-15-33/h3-4,6-9,18,36H,1,10-17,19-20H2
InChIKeyIWTCFPKHJADUJG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(ccc1C#Cc2cc(ccc2Cl)c3c4c(n(n3)CCCN5CCOCC5)CCN(C4)C(=O)CO)Cl
CACTVS 3.352OCC(=O)N1CCc2n(CCCN3CCOCC3)nc(c4ccc(Cl)c(c4)C#Cc5ccc(Cl)cc5)c2C1
ACDLabs 11.02Clc5ccc(C#Cc1c(Cl)ccc(c1)c2nn(c3c2CN(C(=O)CO)CC3)CCCN4CCOCC4)cc5
FormulaC29 H30 Cl2 N4 O3
Name2-[3-{4-chloro-3-[(4-chlorophenyl)ethynyl]phenyl}-1-(3-morpholin-4-ylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethanol
ChEMBLCHEMBL575242
DrugBank
ZINCZINC000039300629
PDB chain3iej Chain A Residue 221 [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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PDB3iej Pyrazole-based cathepsin S inhibitors with arylalkynes as P1 binding elements.
Resolution2.18 Å
Binding residue
(original residue number in PDB)		G23 G68 F70 M71 N161 V162 N163 G165 F211
Binding residue
(residue number reindexed from 1)		G25 G70 F72 M73 N163 V164 N165 G167 F213
Annotation score1
Binding affinityMOAD: ic50=0.22uM
PDBbind-CN: -logKd/Ki=6.66,IC50=0.22uM
BindingDB: IC50=220nM
Enzymatic activity
Catalytic site (original residue number in PDB) Q19 S25 H164 N184
Catalytic site (residue number reindexed from 1) Q21 S27 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:3iej, PDBe:3iej, PDBj:3iej
PDBsum3iej
PubMed19773165
UniProtP25774|CATS_HUMAN Cathepsin S (Gene Name=CTSS)

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