Structure of PDB 5qc2 Chain A Binding Site BS01

Receptor Information
>5qc2 Chain A (length=219) 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
NKGNHCGIASFPSYPEILQ
Ligand information
Ligand IDBQP
InChIInChI=1S/C37H53F4N5O2S/c38-30-11-17-43(18-12-30)20-22-49-34-24-29(7-8-32(34)37(39,40)41)36-31-26-45(19-13-33(31)46(42-36)14-4-21-47)35(48)23-27-9-15-44(16-10-27)25-28-5-2-1-3-6-28/h7-8,24,27-28,30,47H,1-6,9-23,25-26H2
InChIKeyHHMNMVKIYRQSRB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N1(CCC(F)CC1)CCSc2c(C(F)(F)F)ccc(c2)c6c3c(CCN(C3)C(=O)CC4CCN(CC4)CC5CCCCC5)n(CCCO)n6
OpenEye OEToolkits 2.0.6c1cc(c(cc1c2c3c(n(n2)CCCO)CCN(C3)C(=O)CC4CCN(CC4)CC5CCCCC5)SCCN6CCC(CC6)F)C(F)(F)F
CACTVS 3.385OCCCn1nc(c2ccc(c(SCCN3CCC(F)CC3)c2)C(F)(F)F)c4CN(CCc14)C(=O)CC5CCN(CC5)CC6CCCCC6
FormulaC37 H53 F4 N5 O2 S
Name2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-(3-hydroxypropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
ChEMBL
DrugBank
ZINC
PDB chain5qc2 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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PDB5qc2 Crystal structure of human Cathepsin-S with bound ligand
Resolution2.26 Å
Binding residue
(original residue number in PDB)		K60 Y61 G62 G68 G69 F70 M71 T72 V162 N163 H164 G165 F211
Binding residue
(residue number reindexed from 1)		K60 Y61 G62 G68 G69 F70 M71 T72 V162 N163 H164 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:5qc2, PDBe:5qc2, PDBj:5qc2
PDBsum5qc2
PubMed
UniProtP25774|CATS_HUMAN Cathepsin S (Gene Name=CTSS)

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