Structure of PDB 5r2a Chain A Binding Site BS02

Receptor Information
>5r2a 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 IDRDV
InChIInChI=1S/C12H22N2O/c15-12(14-9-7-13-8-10-14)6-5-11-3-1-2-4-11/h11,13H,1-10H2
InChIKeyPUCYMVZANVWWKV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C2C(CCC(=O)N1CCNCC1)CCC2
OpenEye OEToolkits 2.0.6C1CCC(C1)CCC(=O)N2CCNCC2
CACTVS 3.385O=C(CCC1CCCC1)N2CCNCC2
FormulaC12 H22 N2 O
Name3-cyclopentyl-1-(piperazin-1-yl)propan-1-one
ChEMBLCHEMBL4578549
DrugBank
ZINCZINC000000245523
PDB chain5r2a Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5r2a F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Resolution1.049 Å
Binding residue
(original residue number in PDB)		G80 D81 T223
Binding residue
(residue number reindexed from 1)		G80 D81 T223
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:5r2a, PDBe:5r2a, PDBj:5r2a
PDBsum5r2a
PubMed32413289
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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