Structure of PDB 8ahv Chain D Binding Site BS01

Receptor Information
>8ahv Chain D (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 IDM6L
InChIInChI=1S/C26H36N4O5/c1-4-10-21(23(31)25(33)28-16-20-13-8-9-14-27-20)29-24(32)22(15-18(2)3)30-26(34)35-17-19-11-6-5-7-12-19/h5-9,11-14,18,21-23,31H,4,10,15-17H2,1-3H3,(H,28,33)(H,29,32)(H,30,34)/t21-,22-,23-/m0/s1
InChIKeyBZCGBQKQJMICGE-VABKMULXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@H](O)C(=O)NCc2ccccn2
OpenEye OEToolkits 2.0.7CCC[C@@H]([C@@H](C(=O)NCc1ccccn1)O)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2
OpenEye OEToolkits 2.0.7CCCC(C(C(=O)NCc1ccccn1)O)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2
CACTVS 3.385CCC[CH](NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)[CH](O)C(=O)NCc2ccccn2
FormulaC26 H36 N4 O5
Name(phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S},3~{S})-2-oxidanyl-1-oxidanylidene-1-(pyridin-2-ylmethylamino)hexan-3-yl]amino]pentan-2-yl]carbamate
ChEMBL
DrugBank
ZINC
PDB chain8ahv Chain D Residue 407 [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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PDB8ahv Crystal structure of human cathepsin L in complex with calpain inhibitor XII
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Q19 C22 G23 C25 E63 N66 G67 G68 M70 D162 H163
Binding residue
(residue number reindexed from 1)		Q19 C22 G23 C25 E63 N66 G67 G68 M70 D162 H163
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:8ahv, PDBe:8ahv, PDBj:8ahv
PDBsum8ahv
PubMed38630165
UniProtP07711|CATL1_HUMAN Procathepsin L (Gene Name=CTSL)

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