Structure of PDB 5mqy Chain A Binding Site BS01

Receptor Information
>5mqy Chain A (length=216) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSE
QNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKY
NPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGI
YFEPDCSSEDMDHGVLVVGYGFESTNKYWLVKNSWGEEWGMGGYVKMAKD
RRNHCGIASAASYPTV
Ligand information
Ligand IDGH4
InChIInChI=1S/C21H19FN4O3/c22-17-12-24-20(11-23)25-21(17)26(8-9-27-16-4-2-1-3-5-16)13-15-6-7-18-19(10-15)29-14-28-18/h1-7,10-12,23H,8-9,13-14H2/b23-11+
InChIKeyWKKCNOKGPKWFJS-FOKLQQMPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)OCCN(Cc2ccc3c(c2)OCO3)c4c(cnc(n4)C=N)F
OpenEye OEToolkits 2.0.6[H]/N=C/c1ncc(c(n1)N(CCOc2ccccc2)Cc3ccc4c(c3)OCO4)F
CACTVS 3.385Fc1cnc(C=N)nc1N(CCOc2ccccc2)Cc3ccc4OCOc4c3
FormulaC21 H19 F N4 O3
Name4-[1,3-benzodioxol-5-ylmethyl(2-phenoxyethyl)amino]-5-fluoropyrimidine-2-carbonitrile
ChEMBL
DrugBank
ZINC
PDB chain5mqy 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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PDB5mqy Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors.
Resolution1.13 Å
Binding residue
(original residue number in PDB)		G23 C25 G61 E63 N66 G67 G68 L69 A135 D162 H163
Binding residue
(residue number reindexed from 1)		G23 C25 G61 E63 N66 G67 G68 L69 A135 D162 H163
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.11,Ki=0.077uM
Enzymatic activity
Catalytic site (original residue number in PDB) Q19 C25 H163 N187
Catalytic site (residue number reindexed from 1) Q19 C25 H163 N183
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:5mqy, PDBe:5mqy, PDBj:5mqy
PDBsum5mqy
PubMed28287264
UniProtP07711|CATL1_HUMAN Procathepsin L (Gene Name=CTSL)

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