Structure of PDB 4y38 Chain A Binding Site BS01

Receptor Information
>4y38 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 ID0A9
InChIInChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m0/s1
InChIKeyVSDUZFOSJDMAFZ-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.370COC(=O)[CH](N)Cc1ccccc1
CACTVS 3.370COC(=O)[C@@H](N)Cc1ccccc1
OpenEye OEToolkits 1.7.0COC(=O)[C@H](Cc1ccccc1)N
OpenEye OEToolkits 1.7.0COC(=O)C(Cc1ccccc1)N
ACDLabs 12.01O=C(OC)C(N)Cc1ccccc1
FormulaC10 H13 N O2
Namemethyl L-phenylalaninate
ChEMBLCHEMBL51969
DrugBankDB06838
ZINCZINC000019419113
PDB chain4y38 Chain A Residue 411 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4y38 Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library.
Resolution1.1 Å
Binding residue
(original residue number in PDB)		D35 Y79 D219 G221 T222
Binding residue
(residue number reindexed from 1)		D35 Y79 D219 G221 T222
Annotation score1
Binding affinityMOAD: Kd=4mM
PDBbind-CN: -logKd/Ki=2.40,Kd=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:4y38, PDBe:4y38, PDBj:4y38
PDBsum4y38
PubMed27139825
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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