Structure of PDB 4y4j Chain A Binding Site BS01

Receptor Information
>4y4j 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 IDLNR
InChIInChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1
InChIKeySFLSHLFXELFNJZ-QMMMGPOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(cc1[C@H](CN)O)O)O
CACTVS 3.370NC[CH](O)c1ccc(O)c(O)c1
OpenEye OEToolkits 1.7.6c1cc(c(cc1C(CN)O)O)O
ACDLabs 12.01Oc1ccc(cc1O)C(O)CN
CACTVS 3.370NC[C@H](O)c1ccc(O)c(O)c1
FormulaC8 H11 N O3
NameL-NOREPINEPHRINE;
NORADRENALINE
ChEMBLCHEMBL1437
DrugBankDB00368
ZINCZINC000000057624
PDB chain4y4j Chain A Residue 412 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4y4j Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library.
Resolution1.03 Å
Binding residue
(original residue number in PDB)		D35 Y79 D81 S83 F116 G221
Binding residue
(residue number reindexed from 1)		D35 Y79 D81 S83 F116 G221
Annotation score4
Binding affinityMOAD: Kd=3.4mM
PDBbind-CN: -logKd/Ki=2.47,Kd=3.4mM
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:4y4j, PDBe:4y4j, PDBj:4y4j
PDBsum4y4j
PubMed27139825
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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