Structure of PDB 4l6b Chain A Binding Site BS01

Receptor Information
>4l6b Chain A (length=330) Species: 5116 (Cryphonectria parasitica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTA
SEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLT
VTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKA
SLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTST
GYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGG
YVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGI
GINIFGDVALKAAFVVFNGATTPTLGFASK
Ligand information
Ligand ID1VS
InChIInChI=1S/C25H26N4O2S/c1-2-27-24(31)23-20(17-8-4-3-5-9-17)16-32-25(23)29-22(30)15-26-13-12-18-14-28-21-11-7-6-10-19(18)21/h3-11,14,16,26,28H,2,12-13,15H2,1H3,(H,27,31)(H,29,30)
InChIKeyHRASOFWPPHBISO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Nc2scc(c1ccccc1)c2C(=O)NCC)CNCCc4c3ccccc3nc4
OpenEye OEToolkits 1.7.6CCNC(=O)c1c(csc1NC(=O)CNCCc2c[nH]c3c2cccc3)c4ccccc4
CACTVS 3.385CCNC(=O)c1c(NC(=O)CNCCc2c[nH]c3ccccc23)scc1c4ccccc4
FormulaC25 H26 N4 O2 S
NameN-ethyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000098208039
PDB chain4l6b Chain A Residue 403 [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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PDB4l6b Endothiapepsin in Complex with Thiophen based Inhibitors
Resolution1.37 Å
Binding residue
(original residue number in PDB)		D33 D35 G37 Y79 G80 D81 S83 F116 F194 D219 T222 I300
Binding residue
(residue number reindexed from 1)		D33 D35 G37 Y79 G80 D81 S83 F116 F194 D219 T222 I300
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D35 S38 D40 W42 Y79 D219 T222
Catalytic site (residue number reindexed from 1) D35 S38 D40 W42 Y79 D219 T222
Enzyme Commision number 3.4.23.22: endothiapepsin.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4l6b, PDBe:4l6b, PDBj:4l6b
PDBsum4l6b
PubMed
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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