Structure of PDB 5qc9 Chain A Binding Site BS01

Receptor Information
>5qc9 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]
ILPDSVDWREKGCVTEVKYQGSCGASWAFSAVGALEAQLKLKTGKLVSLS
AQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKC
QYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYR
SGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMA
RNKGNHCGIASFPSYPEILQG
Ligand information
Ligand IDBG7
InChIInChI=1S/C31H43F3N6O2/c1-21(2)16-28(41)36-19-24-18-23(6-7-26(24)31(32,33)34)30-25-20-39(29(42)17-22-8-11-35-12-9-22)15-10-27(25)40(37-30)14-5-13-38(3)4/h6-7,16,18,22,35H,5,8-15,17,19-20H2,1-4H3,(H,36,41)
InChIKeyYYKUWQZWTBVESL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=CC(=O)NCc1cc(ccc1C(F)(F)F)c2c3c(n(n2)CCCN(C)C)CCN(C3)C(=O)CC4CCNCC4)C
CACTVS 3.385CN(C)CCCn1nc(c2ccc(c(CNC(=O)C=C(C)C)c2)C(F)(F)F)c3CN(CCc13)C(=O)CC4CCNCC4
ACDLabs 12.01C1(CCNCC1)CC(N2CCc3c(C2)c(nn3CCCN(C)C)c4cc(c(cc4)C(F)(F)F)CNC(=O)\C=C(\C)C)=O
FormulaC31 H43 F3 N6 O2
NameN-{[5-{1-[3-(dimethylamino)propyl]-5-[(piperidin-4-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}-2-(trifluoromethyl)phenyl]methyl}-3-methylbut-2-enamide
ChEMBL
DrugBank
ZINC
PDB chain5qc9 Chain A Residue 901 [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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PDB5qc9 Crystal structure of human Cathepsin-S with bound ligand
Resolution2.0 Å
Binding residue
(original residue number in PDB)		K64 G68 G69 F70 M71 V162 H164 G165 F211
Binding residue
(residue number reindexed from 1)		K65 G69 G70 F71 M72 V163 H165 G166 F212
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q19 S25 H164 N184
Catalytic site (residue number reindexed from 1) Q20 S26 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:5qc9, PDBe:5qc9, PDBj:5qc9
PDBsum5qc9
PubMed
UniProtP25774|CATS_HUMAN Cathepsin S (Gene Name=CTSS)

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