Structure of PDB 1e5o Chain E Binding Site BS01

Receptor Information
>1e5o Chain E (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 ID3AI
InChIInChI=1S/C23H38N4O4S/c1-5-15(2)20(23(30)31)27-21(28)16(3)26-22(29)19(11-12-32-4)25-14-18(24)13-17-9-7-6-8-10-17/h6-10,15-16,18-20,25H,5,11-14,24H2,1-4H3,(H,26,29)(H,27,28)(H,30,31)/t15-,16-,18-,19+,20-/m0/s1
InChIKeyWTDYTUSSFIIXMV-HNULKUCHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](CCSC)NC[C@H](Cc1ccccc1)N
ACDLabs 12.01O=C(O)C(NC(=O)C(NC(=O)C(NCC(N)Cc1ccccc1)CCSC)C)C(C)CC
CACTVS 3.370CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](CCSC)NC[C@@H](N)Cc1ccccc1)C(O)=O
OpenEye OEToolkits 1.7.0CCC(C)C(C(=O)O)NC(=O)C(C)NC(=O)C(CCSC)NCC(Cc1ccccc1)N
CACTVS 3.370CC[CH](C)[CH](NC(=O)[CH](C)NC(=O)[CH](CCSC)NC[CH](N)Cc1ccccc1)C(O)=O
FormulaC23 H38 N4 O4 S
NameN-[(2S)-2-amino-3-phenylpropyl]-D-methionyl-L-alanyl-L-isoleucine
ChEMBL
DrugBank
ZINCZINC000033922546
PDB chain1e5o Chain E Residue 327 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1e5o Refinement of Four Endothiapepsin Inhibitor Complexes. Crystallographic Studies of Cytochrome Ch from Methylobacterium Extorquens and Inhibitor Complexes of Aspartic Proteinases.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		D32 G34 S74 Y75 G76 D77 F189 D215 G217 I301
Binding residue
(residue number reindexed from 1)		D35 G37 S78 Y79 G80 D81 F194 D219 G221 I304
Annotation score1
Enzymatic activity
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
View graph for
Biological Process
External links
PDB RCSB:1e5o, PDBe:1e5o, PDBj:1e5o
PDBsum1e5o
PubMed
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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