Structure of PDB 1epn Chain E Binding Site BS01

Receptor Information

>1epn Chain E (length=330) Species: 5116 (Cryphonectria parasitica)

STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTA
SEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLT
VTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKA
SLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTST
GYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGG
YVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGI
GINIFGDVALKAAFVVFNGATTPTLGFASK

Ligand information

• Ligand ID: 2ZS
• InChI: InChI=1S/C31H48N4O7S/c1-21(2)42-30(39)27(36)24(18-22-10-6-4-7-11-22)32-29(38)26(20-43-3)33-28(37)25(19-23-12-8-5-9-13-23)34-31(40)35-14-16-41-17-15-35/h5,8-9,12-13,21-22,24-27,36H,4,6-7,10-11,14-20H2,1-3H3,(H,32,38)(H,33,37)(H,34,40)/t24-,25-,26-,27+/m0/s1
• InChIKey: UZQBKCWYZBHBOW-YIPNQBBMSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C)OC(=O)[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CSC)NC(=O)[C@H](Cc2ccccc2)NC(=O)N3CCOCC3)O
  CACTVS 3.341: CSC[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)N2CCOCC2)C(=O)N[CH](CC3CCCCC3)[CH](O)C(=O)OC(C)C
  ACDLabs 10.04: O=C(NC(C(=O)NC(C(=O)NC(C(O)C(=O)OC(C)C)CC1CCCCC1)CSC)Cc2ccccc2)N3CCOCC3
  CACTVS 3.341: CSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)C(=O)OC(C)C
  OpenEye OEToolkits 1.5.0: CC(C)OC(=O)C(C(CC1CCCCC1)NC(=O)C(CSC)NC(=O)C(Cc2ccccc2)NC(=O)N3CCOCC3)O
• Formula: C31 H48 N4 O7 S
• Name: N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R,2S)-1-(cyclohexylmethyl)-2-hydroxy-3-(1-methylethoxy)-3-oxopropyl]-S-methyl-L-cysteinamide;
  CP-80,794
• ChEMBL: CHEMBL60550
• ZINC: ZINC000003927469
• PDB chain: 1epn Chain E Residue 327

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1epn A structural comparison of 21 inhibitor complexes of the aspartic proteinase from Endothia parasitica.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): D12 A13 D30 D32 Y75 G76 D77 F111 L120 F189 D215 G217 T218 T219
• Binding residue (residue number reindexed from 1): D15 A16 D33 D35 Y79 G80 D81 F116 L125 F194 D219 G221 T222 T223
• Annotation score: 1

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

External links

• PDB: RCSB:1epn, PDBe:1epn, PDBj:1epn
• PDBsum: 1epn
• PubMed: 7703859
• UniProt: P11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)