Structure of PDB 1e82 Chain E Binding Site BS01

Receptor Information
>1e82 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 IDM90
InChIInChI=1S/C34H49N5O6S/c1-46-23-29(32(41)37-28(20-24-8-4-2-5-9-24)30(40)22-44-27-12-16-36-17-13-27)38-33(42)31(21-25-10-6-3-7-11-25)45-34(43)39-18-14-26(35)15-19-39/h3,6-7,10-13,16-17,24,26,28-31,40H,2,4-5,8-9,14-15,18-23,35H2,1H3,(H,37,41)(H,38,42)/t28-,29-,30-,31-/m0/s1
InChIKeyKLENYDNRGAWIAG-ORYMTKCHSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N2CC[C@@H](N)CC2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)COc4ccncc4
CACTVS 3.370CSC[CH](NC(=O)[CH](Cc1ccccc1)OC(=O)N2CC[CH](N)CC2)C(=O)N[CH](CC3CCCCC3)[CH](O)COc4ccncc4
OpenEye OEToolkits 1.7.0CSC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H](COc2ccncc2)O)NC(=O)[C@H](Cc3ccccc3)OC(=O)N4CCC(CC4)N
OpenEye OEToolkits 1.7.0CSCC(C(=O)NC(CC1CCCCC1)C(COc2ccncc2)O)NC(=O)C(Cc3ccccc3)OC(=O)N4CCC(CC4)N
ACDLabs 12.01O=C(NC(CC1CCCCC1)C(O)COc2ccncc2)C(NC(=O)C(OC(=O)N3CCC(N)CC3)Cc4ccccc4)CSC
FormulaC34 H49 N5 O6 S
Name(2S)-1-{[(2R)-1-{[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(pyridin-4-yloxy)butan-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-aminopiperidine-1-carboxylate
ChEMBLCHEMBL118719
DrugBank
ZINCZINC000027108570
PDB chain1e82 Chain E Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1e82 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)		D12 D30 D32 Y75 D77 D114 F189 I213 D215 G217 T218 T219
Binding residue
(residue number reindexed from 1)		D15 D33 D35 Y79 D81 D119 F194 I217 D219 G221 T222 T223
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1e82, PDBe:1e82, PDBj:1e82
PDBsum1e82
PubMed
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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