Structure of PDB 5er1 Chain E Binding Site BS01

Receptor Information
>5er1 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 ID0HT
InChIInChI=1S/C28H48N4O5/c1-8-19(6)25(27(35)31-22(28(36)37-7)15-20-12-10-9-11-13-20)32-26(34)24(18(4)5)30-16-23(33)21(29)14-17(2)3/h9-13,17-19,21-25,30,33H,8,14-16,29H2,1-7H3,(H,31,35)(H,32,34)/t19-,21-,22-,23-,24-,25-/m0/s1
InChIKeyJAELWYBMQVXTOC-ACUVNOOJSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](O)[C@@H](N)CC(C)C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
CACTVS 3.370CC[CH](C)[CH](NC(=O)[CH](NC[CH](O)[CH](N)CC(C)C)C(C)C)C(=O)N[CH](Cc1ccccc1)C(=O)OC
ACDLabs 12.01O=C(OC)C(NC(=O)C(NC(=O)C(NCC(O)C(N)CC(C)C)C(C)C)C(C)CC)Cc1ccccc1
OpenEye OEToolkits 1.7.0CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)NC(=O)[C@H](C(C)C)NC[C@@H]([C@H](CC(C)C)N)O
OpenEye OEToolkits 1.7.0CCC(C)C(C(=O)NC(Cc1ccccc1)C(=O)OC)NC(=O)C(C(C)C)NCC(C(CC(C)C)N)O
FormulaC28 H48 N4 O5
Namemethyl N-[(2S,3S)-3-amino-2-hydroxy-5-methylhexyl]-L-valyl-L-isoleucyl-L-phenylalaninate
ChEMBL
DrugBank
ZINCZINC000098207812
PDB chain5er1 Chain E Residue 327 [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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PDB5er1 X-Ray Analysis and Circular Dichroism of the Acid Protease from Endothia Parasitica and Chymosin
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D32 G34 S74 Y75 G76 D77 L128 F189 D215 G217
Binding residue
(residue number reindexed from 1)		D35 G37 S78 Y79 G80 D81 L133 F194 D219 G221
Annotation score1
Binding affinityMOAD: Ki=960nM
PDBbind-CN: -logKd/Ki=6.02,Ki=960nM
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:5er1, PDBe:5er1, PDBj:5er1
PDBsum5er1
PubMed
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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