Structure of PDB 6ron Chain A Binding Site BS01

Receptor Information
>6ron Chain A (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 IDKCE
InChIInChI=1S/C23H30N6O2/c1-15(11-16-5-8-18(9-6-16)23(2,3)4)21(25-24)22-26-27-28-29(22)13-17-7-10-19-20(12-17)31-14-30-19/h5-10,12,15,21,25H,11,13-14,24H2,1-4H3/t15-,21+/m1/s1
InChIKeyBBOIZOIQFPNBML-VFNWGFHPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(Cc1ccc(cc1)C(C)(C)C)C(c2nnnn2Cc3ccc4c(c3)OCO4)NN
CACTVS 3.385C[C@H](Cc1ccc(cc1)C(C)(C)C)[C@H](NN)c2nnnn2Cc3ccc4OCOc4c3
OpenEye OEToolkits 2.0.7C[C@H](Cc1ccc(cc1)C(C)(C)C)[C@@H](c2nnnn2Cc3ccc4c(c3)OCO4)NN
CACTVS 3.385C[CH](Cc1ccc(cc1)C(C)(C)C)[CH](NN)c2nnnn2Cc3ccc4OCOc4c3
FormulaC23 H30 N6 O2
Name[(1~{S},2~{R})-1-[1-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrazol-5-yl]-3-(4-~{tert}-butylphenyl)-2-methyl-propyl]diazane
ChEMBL
DrugBank
ZINC
PDB chain6ron Chain A Residue 401 [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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PDB6ron Endothiapepsin in complex with compound 046
Resolution1.15 Å
Binding residue
(original residue number in PDB)		D35 Y79 G80 D81 S115 F116 D219 G221 T222 Y226 I304
Binding residue
(residue number reindexed from 1)		D35 Y79 G80 D81 S115 F116 D219 G221 T222 Y226 I304
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D35 S38 D40 W42 Y79 D219 T222
Catalytic site (residue number reindexed from 1) D35 S38 D40 W42 Y79 D219 T222
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:6ron, PDBe:6ron, PDBj:6ron
PDBsum6ron
PubMed
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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