Structure of PDB 1epp Chain E Binding Site BS01

Receptor Information
>1epp 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 ID1Z1
InChIInChI=1S/C32H57N7O6S2/c1-8-23(4)21-35-29(41)20-28(40)26(18-22(2)3)37-30(42)25(16-12-13-17-34-32(46)33-5)36-31(43)27(38-47(44,45)39(6)7)19-24-14-10-9-11-15-24/h9-11,14-15,22-23,25-28,38,40H,8,12-13,16-21H2,1-7H3,(H,35,41)(H,36,43)(H,37,42)(H2,33,34,46)/t23-,25-,26-,27-,28-/m0/s1
InChIKeyGBPRCFWBWHGSJH-BLVAWXTGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCC(C)CNC(=O)CC(C(CC(C)C)NC(=O)C(CCCCNC(=S)NC)NC(=O)C(Cc1ccccc1)NS(=O)(=O)N(C)C)O
CACTVS 3.370CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=S)NC)NC(=O)[C@H](Cc1ccccc1)N[S](=O)(=O)N(C)C
OpenEye OEToolkits 1.7.0CC[C@H](C)CNC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=S)NC)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N(C)C)O
CACTVS 3.370CC[CH](C)CNC(=O)C[CH](O)[CH](CC(C)C)NC(=O)[CH](CCCCNC(=S)NC)NC(=O)[CH](Cc1ccccc1)N[S](=O)(=O)N(C)C
ACDLabs 12.01O=C(NCC(C)CC)CC(O)C(NC(=O)C(NC(=O)C(NS(=O)(=O)N(C)C)Cc1ccccc1)CCCCNC(=S)NC)CC(C)C
FormulaC32 H57 N7 O6 S2
NameN-(dimethylsulfamoyl)-L-phenylalanyl-N-[(1S,2S)-2-hydroxy-4-{[(2S)-2-methylbutyl]amino}-1-(2-methylpropyl)-4-oxobutyl]-N~6~-(methylcarbamothioyl)-L-lysinamide
ChEMBL
DrugBank
ZINCZINC000098208064
PDB chain1epp Chain E Residue 333 [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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PDB1epp Analyses of ligand binding in five endothiapepsin crystal complexes and their use in the design and evaluation of novel renin inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D12 D32 G34 Y75 G76 D77 F189 D215 G217 T218 T219
Binding residue
(residue number reindexed from 1)		D15 D35 G37 Y79 G80 D81 F194 D219 G221 T222 T223
Annotation score1
Binding affinityMOAD: Ki=69nM
PDBbind-CN: -logKd/Ki=7.16,Ki=69nM
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:1epp, PDBe:1epp, PDBj:1epp
PDBsum1epp
PubMed8254610
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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