Structure of PDB 4y3h Chain A Binding Site BS01

Receptor Information
>4y3h 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 ID45X
InChIInChI=1S/C7H10N2/c8-4-3-7-2-1-5-9-6-7/h1-2,5-6H,3-4,8H2
InChIKeyNAHHNSMHYCLMON-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(cnc1)CCN
CACTVS 3.385NCCc1cccnc1
ACDLabs 12.01n1cccc(c1)CCN
FormulaC7 H10 N2
Name2-(pyridin-3-yl)ethanamine
ChEMBLCHEMBL1256004
DrugBank
ZINCZINC000000403368
PDB chain4y3h Chain A Residue 410 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4y3h A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
Resolution1.23 Å
Binding residue
(original residue number in PDB)		D35 G37 Y79 D81 L125 D219 G221
Binding residue
(residue number reindexed from 1)		D35 G37 Y79 D81 L125 D219 G221
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:4y3h, PDBe:4y3h, PDBj:4y3h
PDBsum4y3h
PubMed
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

[Back to BioLiP]