Structure of PDB 3h8c Chain A Binding Site BS01

Receptor Information
>3h8c Chain A (length=215) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSE
QNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKY
NPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGI
YFEPDCSSEDMDHGVLVVGYGFESNKYWLVKNSWGEEWGMGGYVKMAKDR
RNHCGIASAASYPTV
Ligand information
Ligand IDNSZ
InChIInChI=1S/C41H49N7O4S/c1-53-28-36(46-37(49)27-31-19-21-33(22-20-31)32-16-9-4-10-17-32)40(52)47-34(18-11-24-45-41(42)43)39(51)48-35(26-30-14-7-3-8-15-30)38(50)44-25-23-29-12-5-2-6-13-29/h2-10,12-17,19-22,34-36H,11,18,23-28H2,1H3,(H,44,50)(H,46,49)(H,47,52)(H,48,51)(H4,42,43,45)/t34-,35+,36+/m1/s1
InChIKeyUYRQVAFRIYOHSH-SBPNQFBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CSC[C@H](NC(=O)Cc1ccc(cc1)c2ccccc2)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCc4ccccc4
OpenEye OEToolkits 1.7.0[H]/N=C(/N)\NCCCC(C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc2ccccc2)NC(=O)C(CSC)NC(=O)Cc3ccc(cc3)c4ccccc4
OpenEye OEToolkits 1.7.0CSCC(C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)NCCc2ccccc2)NC(=O)Cc3ccc(cc3)c4ccccc4
CACTVS 3.352CSC[CH](NC(=O)Cc1ccc(cc1)c2ccccc2)C(=O)N[CH](CCCNC(N)=N)C(=O)N[CH](Cc3ccccc3)C(=O)NCCc4ccccc4
ACDLabs 11.02O=C(NC(C(=O)NC(C(=O)NC(C(=O)NCCc1ccccc1)Cc2ccccc2)CCCNC(=[N@H])N)CSC)Cc4ccc(c3ccccc3)cc4
FormulaC41 H49 N7 O4 S
NameN-(biphenyl-4-ylacetyl)-S-methyl-L-cysteinyl-D-arginyl-N-(2-phenylethyl)-L-phenylalaninamide
ChEMBL
DrugBank
ZINCZINC000058638412
PDB chain3h8c Chain A Residue 300 [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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PDB3h8c A Combined Crystallographic and Molecular Dynamics Study of Cathepsin L Retrobinding Inhibitors
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Q19 G20 C22 A25 G61 E63 N66 G67 G68 L69 M70 A135 A138 D162
Binding residue
(residue number reindexed from 1)		Q19 G20 C22 A25 G61 E63 N66 G67 G68 L69 M70 A135 A138 D162
Annotation score1
Binding affinityMOAD: Ki=0.019uM
PDBbind-CN: -logKd/Ki=7.72,Ki=0.019uM
Enzymatic activity
Catalytic site (original residue number in PDB) Q19 C25 H163 N187
Catalytic site (residue number reindexed from 1) Q19 C25 H163 N182
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:3h8c, PDBe:3h8c, PDBj:3h8c
PDBsum3h8c
PubMed19761244
UniProtP07711|CATL1_HUMAN Procathepsin L (Gene Name=CTSL)

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