Structure of PDB 5qcb Chain B Binding Site BS01

Receptor Information
>5qcb Chain B (length=220) 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
RNKGNHCGIASFPSYPEILQ
Ligand information
Ligand IDBHV
InChIInChI=1S/C38H53F3N6O5/c1-26(2)21-33(48)42-24-29-23-28(7-8-31(29)38(39,40)41)35-30-25-46(16-11-32(30)47(43-35)13-6-12-44-17-19-51-20-18-44)34(49)22-27-9-14-45(15-10-27)36(50)52-37(3,4)5/h7-8,21,23,27H,6,9-20,22,24-25H2,1-5H3,(H,42,48)
InChIKeyVGHVCBNZEGIXOJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(NC(\C=C(/C)C)=O)c1cc(ccc1C(F)(F)F)c3c4c(n(CCCN2CCOCC2)n3)CCN(C4)C(=O)CC5CCN(CC5)C(OC(C)(C)C)=O
CACTVS 3.385CC(C)=CC(=O)NCc1cc(ccc1C(F)(F)F)c2nn(CCCN3CCOCC3)c4CCN(Cc24)C(=O)CC5CCN(CC5)C(=O)OC(C)(C)C
OpenEye OEToolkits 2.0.6CC(=CC(=O)NCc1cc(ccc1C(F)(F)F)c2c3c(n(n2)CCCN4CCOCC4)CCN(C3)C(=O)CC5CCN(CC5)C(=O)OC(C)(C)C)C
FormulaC38 H53 F3 N6 O5
Nametert-butyl 4-(2-{3-[3-{[(3-methylbut-2-enoyl)amino]methyl}-4-(trifluoromethyl)phenyl]-1-[3-(morpholin-4-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)piperidine-1-carboxylate
ChEMBL
DrugBank
ZINC
PDB chain5qcb Chain B 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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PDB5qcb Crystal structure of human Cathepsin-S with bound ligand
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G68 G69 F70 M71 V162 H164 G165 F211
Binding residue
(residue number reindexed from 1)		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
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Biological Process
External links
PDB RCSB:5qcb, PDBe:5qcb, PDBj:5qcb
PDBsum5qcb
PubMed
UniProtP25774|CATS_HUMAN Cathepsin S (Gene Name=CTSS)

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