Structure of PDB 1e80 Chain E Binding Site BS01

Receptor Information
>1e80 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 ID0GQ
InChIInChI=1S/C41H64N10O6/c1-4-26(2)37(40(56)46-25-30-24-45-27(3)47-38(30)43)50-36(54)23-34(52)32(21-28-11-7-5-8-12-28)48-35(53)15-18-44-39(55)33(22-29-13-9-6-10-14-29)49-41(57)51-19-16-31(42)17-20-51/h6,9-10,13-14,24,26,28,31-34,37,52H,4-5,7-8,11-12,15-23,25,42H2,1-3H3,(H,44,55)(H,46,56)(H,48,53)(H,49,57)(H,50,54)(H2,43,45,47)/t26-,32-,33-,34-,37-/m0/s1
InChIKeyHZSPXNCSLJOMIF-NQKKVWJDSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)N3CC[C@@H](N)CC3)C(=O)NCc4cnc(C)nc4N
OpenEye OEToolkits 1.7.0CCC(C)C(C(=O)NCc1cnc(nc1N)C)NC(=O)CC(C(CC2CCCCC2)NC(=O)CCNC(=O)C(Cc3ccccc3)NC(=O)N4CCC(CC4)N)O
OpenEye OEToolkits 1.7.0CC[C@H](C)[C@@H](C(=O)NCc1cnc(nc1N)C)NC(=O)C[C@@H]([C@H](CC2CCCCC2)NC(=O)CCNC(=O)[C@H](Cc3ccccc3)NC(=O)N4CCC(CC4)N)O
CACTVS 3.370CC[CH](C)[CH](NC(=O)C[CH](O)[CH](CC1CCCCC1)NC(=O)CCNC(=O)[CH](Cc2ccccc2)NC(=O)N3CC[CH](N)CC3)C(=O)NCc4cnc(C)nc4N
ACDLabs 12.01O=C(NC(C(=O)NCCC(=O)NC(CC1CCCCC1)C(O)CC(=O)NC(C(=O)NCc2cnc(nc2N)C)C(C)CC)Cc3ccccc3)N4CCC(N)CC4
FormulaC41 H64 N10 O6
Name4-amino-N-{(1R,8R,9R,13R)-16-(4-amino-2-methylpyrimidin-5-yl)-1-benzyl-8-(cyclohexylmethyl)-9-hydroxy-13-[(1S)-1-methylpropyl]-2,6,11,14-tetraoxo-3,7,12,15-tetraazahexadec-1-yl}piperidine-1-carboxamide
ChEMBLCHEMBL1190050
DrugBank
ZINCZINC000095539825
PDB chain1e80 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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PDB1e80 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 A13 D32 G34 I73 S74 Y75 G76 D77 D215 G217 T219
Binding residue
(residue number reindexed from 1)		D15 A16 D35 G37 I77 S78 Y79 G80 D81 D219 G221 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:1e80, PDBe:1e80, PDBj:1e80
PDBsum1e80
PubMed
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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