Structure of PDB 3n4c Chain A Binding Site BS01

Receptor Information
>3n4c 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 IDEF3
InChIInChI=1S/C23H27F3N6O/c1-30-7-9-32(10-8-30)6-3-11-33-21-5-4-16(12-17(21)23(24,25)26)18-13-20-22(19(14-27)29-18)28-15-31(20)2/h4-5,12-15,27H,3,6-11H2,1-2H3/b27-14+
InChIKeyMZJARPQAOGJEES-MZJWZYIUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0[H]/N=C/c1c2c(cc(n1)c3ccc(c(c3)C(F)(F)F)OCCCN4CCN(CC4)C)n(cn2)C
CACTVS 3.370CN1CCN(CCCOc2ccc(cc2C(F)(F)F)c3cc4n(C)cnc4c(C=N)n3)CC1
ACDLabs 12.01FC(F)(F)c4cc(c1nc(C=[N@H])c2ncn(c2c1)C)ccc4OCCCN3CCN(CC3)C
OpenEye OEToolkits 1.7.0Cn1cnc2c1cc(nc2C=N)c3ccc(c(c3)C(F)(F)F)OCCCN4CCN(CC4)C
FormulaC23 H27 F3 N6 O
Name(E)-1-(1-methyl-6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}-1H-imidazo[4,5-c]pyridin-4-yl)methanimine
ChEMBL
DrugBank
ZINC
PDB chain3n4c Chain A Residue 218 [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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PDB3n4c 6-Phenyl-1H-imidazo[4,5-c]pyridine-4-carbonitrile as cathepsin S inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G23 C25 G68 G69 F70 N163 G165
Binding residue
(residue number reindexed from 1)		G23 C25 G68 G69 F70 N163 G165
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.02,IC50=9.5nM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3n4c, PDBe:3n4c, PDBj:3n4c
PDBsum3n4c
PubMed20598883
UniProtP25774|CATS_HUMAN Cathepsin S (Gene Name=CTSS)

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