Structure of PDB 4y5n Chain A Binding Site BS01

Receptor Information
>4y5n 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 ID487
InChIInChI=1S/C13H24N6/c1-10(19-8-6-4-5-7-9-19)11-15-12(14)17-13(16-11)18(2)3/h10H,4-9H2,1-3H3,(H2,14,15,16,17)/t10-/m0/s1
InChIKeyVXAHGJQOHMSESG-JTQLQIEISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(c1nc(nc(n1)N(C)C)N)N2CCCCCC2
OpenEye OEToolkits 1.9.2C[C@@H](c1nc(nc(n1)N(C)C)N)N2CCCCCC2
CACTVS 3.385C[CH](N1CCCCCC1)c2nc(N)nc(n2)N(C)C
CACTVS 3.385C[C@H](N1CCCCCC1)c2nc(N)nc(n2)N(C)C
ACDLabs 12.01n1c(nc(nc1C(N2CCCCCC2)C)N(C)C)N
FormulaC13 H24 N6
Name6-[(1S)-1-(azepan-1-yl)ethyl]-N,N-dimethyl-1,3,5-triazine-2,4-diamine
ChEMBL
DrugBank
ZINCZINC000009722332
PDB chain4y5n Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4y5n A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
Resolution1.29 Å
Binding residue
(original residue number in PDB)		V248 F280 F291
Binding residue
(residue number reindexed from 1)		V248 F280 F291
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4y5n, PDBe:4y5n, PDBj:4y5n
PDBsum4y5n
PubMed
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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