Structure of PDB 5qch Chain D Binding Site BS02

Receptor Information
>5qch Chain D (length=222) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPDSVDWREKGCVTEVKYQGSCGASWAFSAVGALEAQLKLKTGKLVSLSA
QNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQ
YDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRS
GVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMAR
NKGNHCGIASFPSYPEILQGGG
Ligand information
Ligand IDBJS
InChIInChI=1S/C38H40Cl2N6O3/c1-26-25-49-19-18-44(26)15-5-16-46-35-14-17-45(38(48)37(41)47)24-32(35)36(43-46)30-11-13-33(39)29(21-30)10-8-27-9-12-34(40)31(20-27)23-42-22-28-6-3-2-4-7-28/h2-4,6-7,9,11-13,20-21,26,42H,5,14-19,22-25H2,1H3,(H2,41,47)/t26-/m0/s1
InChIKeyCIONECARUUEYBQ-SANMLTNESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1COCCN1CCCn2c3c(c(n2)c4ccc(c(c4)C#Cc5ccc(c(c5)CNCc6ccccc6)Cl)Cl)CN(CC3)C(=O)C(=O)N
CACTVS 3.385C[CH]1COCCN1CCCn2nc(c3ccc(Cl)c(c3)C#Cc4ccc(Cl)c(CNCc5ccccc5)c4)c6CN(CCc26)C(=O)C(N)=O
OpenEye OEToolkits 2.0.6C[C@H]1COCCN1CCCn2c3c(c(n2)c4ccc(c(c4)C#Cc5ccc(c(c5)CNCc6ccccc6)Cl)Cl)CN(CC3)C(=O)C(=O)N
CACTVS 3.385C[C@H]1COCCN1CCCn2nc(c3ccc(Cl)c(c3)C#Cc4ccc(Cl)c(CNCc5ccccc5)c4)c6CN(CCc26)C(=O)C(N)=O
ACDLabs 12.01C(CCn2c1c(CN(C(C(=O)N)=O)CC1)c(n2)c3cc(c(cc3)Cl)C#Cc4ccc(c(c4)CNCc5ccccc5)Cl)N6CCOCC6C
FormulaC38 H40 Cl2 N6 O3
Name2-(3-[3-({3-[(benzylamino)methyl]-4-chlorophenyl}ethynyl)-4-chlorophenyl]-1-{3-[(3S)-3-methylmorpholin-4-yl]propyl}-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoacetamide
ChEMBL
DrugBank
ZINC
PDB chain5qch Chain D Residue 803 [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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PDB5qch Crystal structure of human Cathepsin-S with bound ligand
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F70 A140 R141 N161 V162 N163 G165 F211
Binding residue
(residue number reindexed from 1)		F70 A140 R141 N161 V162 N163 G165 F211
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q19 S25 H164 N184
Catalytic site (residue number reindexed from 1) Q19 S25 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:5qch, PDBe:5qch, PDBj:5qch
PDBsum5qch
PubMed
UniProtP25774|CATS_HUMAN Cathepsin S (Gene Name=CTSS)

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