Structure of PDB 1epo Chain E Binding Site BS01
Receptor Information
>1epo Chain E (length=330) Species:
5116
(Cryphonectria parasitica) [
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTA
SEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLT
VTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKA
SLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTST
GYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGG
YVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGI
GINIFGDVALKAAFVVFNGATTPTLGFASK
Ligand information
Ligand ID
2Z3
InChI
InChI=1S/C32H49F2N5O7/c1-3-4-15-24(27(40)38-26(21-23-13-9-6-10-14-23)32(44,45)31(33,34)29(42)35-2)36-28(41)25(20-22-11-7-5-8-12-22)37-30(43)39-16-18-46-19-17-39/h5,7-8,11-12,23-26,44-45H,3-4,6,9-10,13-21H2,1-2H3,(H,35,42)(H,36,41)(H,37,43)(H,38,40)/t24-,25-,26-/m0/s1
InChIKey
IPZOKQNUWWOCTK-GSDHBNRESA-N
SMILES
Software
SMILES
CACTVS 3.341
CCCC[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)N2CCOCC2)C(=O)N[CH](CC3CCCCC3)C(O)(O)C(F)(F)C(=O)NC
ACDLabs 10.04
O=C(NC(C(=O)NC(C(=O)NC(CC1CCCCC1)C(O)(O)C(F)(F)C(=O)NC)CCCC)Cc2ccccc2)N3CCOCC3
CACTVS 3.341
CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)C(O)(O)C(F)(F)C(=O)NC
Formula
C32 H49 F2 N5 O7
Name
N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-(methylamino)-4-oxobutyl]-L-norleucinamide;
CP-81,282
ChEMBL
DrugBank
ZINC
PDB chain
1epo Chain E Residue 327 [
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Receptor-Ligand Complex Structure
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PDB
1epo
Direct observation by X-ray analysis of the tetrahedral intermediate of aspartic proteinases.
Resolution
2.0 Å
Binding residue
(original residue number in PDB)
D12 D32 G34 Y75 G76 D77 F111 D215 G217 T218 T219
Binding residue
(residue number reindexed from 1)
D15 D35 G37 Y79 G80 D81 F116 D219 G221 T222 T223
Annotation score
1
Binding affinity
MOAD
: Ki=11nM
PDBbind-CN
: -logKd/Ki=7.96,Ki=11nM
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:1epo
,
PDBe:1epo
,
PDBj:1epo
PDBsum
1epo
PubMed
1304340
UniProt
P11838
|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)
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