Structure of PDB 5maj Chain A Binding Site BS01

Receptor Information
>5maj Chain A (length=219) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSE
QNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKY
NPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGI
YFEPDCSSEDMDHGVLVVGYGFESTSDNNKYWLVKNSWGEEWGMGGYVKM
AKDRRNHCGIASAASYPTV
Ligand information
Ligand ID7KH
InChIInChI=1S/C21H26N8O/c22-13-18-24-20(27-9-11-30-12-10-27)26-21(25-18)29(17-5-1-2-6-17)15-16-14-28-8-4-3-7-19(28)23-16/h3-4,7-8,13-14,17,22H,1-2,5-6,9-12,15H2/b22-13+
InChIKeyDGSRSTVIVXXYMJ-LPYMAVHISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccn2cc(nc2c1)CN(c3nc(nc(n3)N4CCOCC4)C=N)C5CCCC5
OpenEye OEToolkits 2.0.6[H]/N=C/c1nc(nc(n1)N(Cc2cn3ccccc3n2)C4CCCC4)N5CCOCC5
CACTVS 3.385N=Cc1nc(nc(n1)N(Cc2cn3ccccc3n2)C4CCCC4)N5CCOCC5
FormulaC21 H26 N8 O
Name~{N}-cyclopentyl-~{N}-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(iminomethyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
ChEMBL
DrugBank
ZINC
PDB chain5maj 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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PDB5maj Inhibition of the Cysteine Protease Human Cathepsin L by Triazine Nitriles: AmideHeteroarene pi-Stacking Interactions and Chalcogen Bonding in the S3 Pocket.
Resolution1.0 Å
Binding residue
(original residue number in PDB)		G23 C25 N66 G67 G68 D162
Binding residue
(residue number reindexed from 1)		G23 C25 N66 G67 G68 D162
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.46,Ki=35nM
Enzymatic activity
Catalytic site (original residue number in PDB) Q19 C25 H163 N187
Catalytic site (residue number reindexed from 1) Q19 C25 H163 N186
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:5maj, PDBe:5maj, PDBj:5maj
PDBsum5maj
PubMed27992115
UniProtP07711|CATL1_HUMAN Procathepsin L (Gene Name=CTSL)

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