Structure of PDB 3hwn Chain C Binding Site BS01

Receptor Information
>3hwn Chain C (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 IDBD3
InChIInChI=1S/C23H28N8O3/c1-23(2,3)18-12-17(31(4)30-18)21(33)27-16(20(32)26-9-8-24)11-14-6-5-7-15(10-14)22-29-28-19(13-25)34-22/h5-8,10,12-13,16,24-25H,9,11H2,1-4H3,(H,26,32)(H,27,33)/b24-8+,25-13-/t16-/m0/s1
InChIKeyTVWDSIGUOHNHHP-TTWIPJPDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C/CNC(=O)[C@H](Cc1cccc(c1)c2nnc(o2)\C=N/[H])NC(=O)c3cc(nn3C)C(C)(C)C
OpenEye OEToolkits 1.5.0[H]N=CCNC(=O)C(Cc1cccc(c1)c2nnc(o2)C=N[H])NC(=O)c3cc(nn3C)C(C)(C)C
ACDLabs 10.04O=C(NCC=[N@H])C(NC(=O)c1cc(nn1C)C(C)(C)C)Cc3cc(c2nnc(o2)C=[N@H])ccc3
CACTVS 3.341Cn1nc(cc1C(=O)N[C@@H](Cc2cccc(c2)c3oc(C=N)nn3)C(=O)NCC=N)C(C)(C)C
CACTVS 3.341Cn1nc(cc1C(=O)N[CH](Cc2cccc(c2)c3oc(C=N)nn3)C(=O)NCC=N)C(C)(C)C
FormulaC23 H28 N8 O3
NameNalpha-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-[(2E)-2-iminoethyl]-3-{5-[(Z)-iminomethyl]-1,3,4-oxadiazol-2-yl}-L-phenylalaninamide
ChEMBL
DrugBank
ZINC
PDB chain3hwn Chain C Residue 221 [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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PDB3hwn Design of selective Cathepsin inhibitors
Resolution2.33 Å
Binding residue
(original residue number in PDB)		G23 C25 G67 G68 L69 M70 D71 D114 A135 M161 D162 S216
Binding residue
(residue number reindexed from 1)		G23 C25 G67 G68 L69 M70 D71 D114 A135 M161 D162 S216
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 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:3hwn, PDBe:3hwn, PDBj:3hwn
PDBsum3hwn
PubMed19616430
UniProtP07711|CATL1_HUMAN Procathepsin L (Gene Name=CTSL)

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