Structure of PDB 8ofa Chain A Binding Site BS01

Receptor Information
>8ofa Chain A (length=220) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSE
QNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKY
NPKYSVANDAGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGI
YFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVK
MAKDRRNHCGIASAASYPTV
Ligand information
Ligand IDTQ8
InChIInChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1
InChIKeyMQUQNUAYKLCRME-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)CCl
OpenEye OEToolkits 1.6.1Cc1ccc(cc1)S(=O)(=O)NC(Cc2ccccc2)C(=O)CCl
CACTVS 3.352Cc1ccc(cc1)[S](=O)(=O)N[CH](Cc2ccccc2)C(=O)CCl
CACTVS 3.352Cc1ccc(cc1)[S](=O)(=O)N[C@@H](Cc2ccccc2)C(=O)CCl
FormulaC17 H18 Cl N O3 S
NameN-[(2S)-4-chloro-3-oxo-1-phenyl-butan-2-yl]-4-methyl-benzenesulfonamide;
CAS329306
ChEMBLCHEMBL60718
DrugBank
ZINCZINC000000901254
PDB chain8ofa Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ofa Crystal structure of human cathepsin L interacting with tosyl phenylalanyl chloromethyl ketone (TPCK)
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Q19 G23 C25 D162 H163 W189
Binding residue
(residue number reindexed from 1)		Q19 G23 C25 D162 H163 W189
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.22.15: cathepsin L.
Gene Ontology
Molecular Function
GO:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:8ofa, PDBe:8ofa, PDBj:8ofa
PDBsum8ofa
PubMed38630165
UniProtP07711|CATL1_HUMAN Procathepsin L (Gene Name=CTSL)

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