Structure of PDB 7zxa Chain A Binding Site BS01

Receptor Information
>7zxa 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 IDE6D
InChIInChI=1S/C17H32N2O5/c1-6-24-15(21)10-14(20)17(23)19-13(9-12(4)5)16(22)18-8-7-11(2)3/h11-14,20H,6-10H2,1-5H3,(H,18,22)(H,19,23)/t13-,14-/m0/s1
InChIKeyFGRTVYZNNRCSAS-KBPBESRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOC(=O)CC(C(=O)NC(CC(C)C)C(=O)NCCC(C)C)O
CACTVS 3.385CCOC(=O)C[CH](O)C(=O)N[CH](CC(C)C)C(=O)NCCC(C)C
OpenEye OEToolkits 2.0.6CCOC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C)O
CACTVS 3.385CCOC(=O)C[C@H](O)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C
ACDLabs 12.01CC(C)CCNC(=O)C(CC(C)C)NC(=O)C(O)CC(=O)OCC
FormulaC17 H32 N2 O5
Nameethyl (3S)-3-hydroxy-4-({(2S)-4-methyl-1-[(3-methylbutyl)amino]-1-oxopentan-2-yl}amino)-4-oxobutanoate
ChEMBL
DrugBank
ZINCZINC000584905547
PDB chain7zxa 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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PDB7zxa Structural elucidation of antiviral cathepsin L inhibitors
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Q19 G23 C25 E63 G67 G68 D162 H163 W189
Binding residue
(residue number reindexed from 1)		Q19 G23 C25 E63 G67 G68 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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7zxa, PDBe:7zxa, PDBj:7zxa
PDBsum7zxa
PubMed38630165
UniProtP07711|CATL1_HUMAN Procathepsin L (Gene Name=CTSL)

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