Structure of PDB 4axm Chain A Binding Site BS01

Receptor Information
>4axm Chain A (length=218) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSE
QNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKY
NPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGI
YFEPDCSSEDMDHGVLVVGYGFESSDNNKYWLVKNSWGEEWGMGGYVKMA
KDRRNHCGIASAASYPTV
Ligand information
Ligand IDV65
InChIInChI=1S/C21H27ClN6O2/c22-16-8-6-15(7-9-16)14-28(17-4-2-1-3-5-17)21-25-19(18(23)29)24-20(26-21)27-10-12-30-13-11-27/h6-9,17H,1-5,10-14H2,(H2,23,29)
InChIKeyWEJFTJFUONLSMW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1ccc(cc1)CN(c2nc(nc(n2)C(=O)N)N3CCOCC3)C4CCCCC4
CACTVS 3.385NC(=O)c1nc(nc(n1)N(Cc2ccc(Cl)cc2)C3CCCCC3)N4CCOCC4
OpenEye OEToolkits 1.9.2c1cc(ccc1CN(c2nc(nc(n2)N3CCOCC3)C(=O)N)C4CCCCC4)Cl
FormulaC21 H27 Cl N6 O2
Name4-[(4-chlorobenzyl)(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000098209519
PDB chain4axm Chain A Residue 1222 [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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PDB4axm Optimization of Triazine Nitriles as Rhodesain Inhibitors: Structure-Activity Relationships, Bioisosteric Imidazopyridine Nitriles, and X-Ray Crystal Structure Analysis with Human Cathepsin L
Resolution2.8 Å
Binding residue
(original residue number in PDB)		G23 C25 G67 G68 L69 D162 H163 G164
Binding residue
(residue number reindexed from 1)		G23 C25 G67 G68 L69 D162 H163 G164
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.89,Ki=13nM
Enzymatic activity
Catalytic site (original residue number in PDB) Q19 C25 H163 N187
Catalytic site (residue number reindexed from 1) Q19 C25 H163 N185
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:4axm, PDBe:4axm, PDBj:4axm
PDBsum4axm
PubMed23658062
UniProtP07711|CATL1_HUMAN Procathepsin L (Gene Name=CTSL)

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