Structure of PDB 7bku Chain A Binding Site BS01

Receptor Information
>7bku 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 IDPHN
InChIInChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H
InChIKeyDGEZNRSVGBDHLK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2ccc3cccnc3c2nc1
CACTVS 3.341c1cnc2c(c1)ccc3cccnc23
ACDLabs 10.04n1c3c(ccc1)ccc2cccnc23
FormulaC12 H8 N2
Name1,10-PHENANTHROLINE
ChEMBLCHEMBL415879
DrugBankDB02365
ZINCZINC000000164363
PDB chain7bku 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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PDB7bku Endothiapepsin structure obtained at 100K with fragment JFD03909 bound
Resolution1.4 Å
Binding residue
(original residue number in PDB)		D15 L224 F280 F291
Binding residue
(residue number reindexed from 1)		D15 L224 F280 F291
Annotation score1
Enzymatic activity
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:7bku, PDBe:7bku, PDBj:7bku
PDBsum7bku
PubMed
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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