Structure of PDB 3hha Chain A Binding Site BS01

Receptor Information
>3hha Chain A (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 IDNOW
InChIInChI=1S/C21H29N5O2/c1-14-7-6-8-15(11-14)12-16(19(27)23-10-9-22)24-20(28)17-13-18(21(2,3)4)25-26(17)5/h6-9,11,13,16,22H,10,12H2,1-5H3,(H,23,27)(H,24,28)/b22-9+/t16-/m0/s1
InChIKeyTVOGNNSPACVESK-QPCOYWRUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=CCNC(=O)C(Cc1cccc(c1)C)NC(=O)c2cc(nn2C)C(C)(C)C
OpenEye OEToolkits 1.5.0[H]/N=C\CNC(=O)[C@H](Cc1cccc(c1)C)NC(=O)c2cc(nn2C)C(C)(C)C
CACTVS 3.341Cn1nc(cc1C(=O)N[C@@H](Cc2cccc(C)c2)C(=O)NCC=N)C(C)(C)C
CACTVS 3.341Cn1nc(cc1C(=O)N[CH](Cc2cccc(C)c2)C(=O)NCC=N)C(C)(C)C
ACDLabs 10.04O=C(c1cc(nn1C)C(C)(C)C)NC(C(=O)NCC=[N@H])Cc2cccc(c2)C
FormulaC21 H29 N5 O2
NameNalpha-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-[(2Z)-2-iminoethyl]-3-methyl-L-phenylalaninamide
ChEMBL
DrugBank
ZINC
PDB chain3hha Chain A Residue 301 [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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PDB3hha Dipeptidyl nitrile inhibitors of Cathepsin L.
Resolution1.27 Å
Binding residue
(original residue number in PDB)		G23 C25 G67 G68 L69 M70 A135 M161 D162
Binding residue
(residue number reindexed from 1)		G23 C25 G67 G68 L69 M70 A135 M161 D162
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.90,IC50=12.6nM
Enzymatic activity
Catalytic site (original residue number in PDB) Q19 C25 H163 N187
Catalytic site (residue number reindexed from 1) Q19 C25 H163 N187
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
View graph for
Biological Process
External links
PDB RCSB:3hha, PDBe:3hha, PDBj:3hha
PDBsum3hha
PubMed19515558
UniProtP07711|CATL1_HUMAN Procathepsin L (Gene Name=CTSL)

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