Structure of PDB 6ezx Chain A Binding Site BS01

Receptor Information
>6ezx Chain A (length=217) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSE
QNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKY
NPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGI
YFEPDCSSEDMDHGVLVVGYGFESDNNKYWLVKNSWGEEWGMGGYVKMAK
DRRNHCGIASAASYPTV
Ligand information
Ligand IDC7Q
InChIInChI=1S/C25H26ClN3O3/c26-20-14-17-9-10-22(20)32-13-5-1-2-6-18-7-3-4-8-19(18)23(30)28-21(15-17)24(31)29-25(16-27)11-12-25/h1,3-5,7-10,14,16,21,27H,2,6,11-13,15H2,(H,28,30)(H,29,31)/b5-1+,27-16-/t21-/m0/s1
InChIKeyCJAUYAHYMUMAOK-WEUOEPLYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1cc2C[C@H](NC(=O)c3ccccc3CC/C=C/COc1cc2)C(=O)NC4(CC4)C=N
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CCC=CCOc3ccc(cc3Cl)CC(NC2=O)C(=O)NC4(CC4)C=N
OpenEye OEToolkits 2.0.6[H]/N=C\C1(CC1)NC(=O)[C@@H]2Cc3ccc(c(c3)Cl)OC/C=C/CCc4ccccc4C(=O)N2
CACTVS 3.385Clc1cc2C[CH](NC(=O)c3ccccc3CCC=CCOc1cc2)C(=O)NC4(CC4)C=N
FormulaC25 H26 Cl N3 O3
Name(3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6ezx 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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PDB6ezx Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
Resolution2.34 Å
Binding residue
(original residue number in PDB)		G23 C25 G67 G68 L69 M70 A135 M161 D162 H163
Binding residue
(residue number reindexed from 1)		G23 C25 G67 G68 L69 M70 A135 M161 D162 H163
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q19 C25 H163 N187
Catalytic site (residue number reindexed from 1) Q19 C25 H163 N184
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:6ezx, PDBe:6ezx, PDBj:6ezx
PDBsum6ezx
PubMed29590750
UniProtP07711|CATL1_HUMAN Procathepsin L (Gene Name=CTSL)

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