Structure of PDB 5lws Chain A Binding Site BS02
Receptor Information
>5lws Chain A (length=330) Species:
5116
(Cryphonectria parasitica) [
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTA
SEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLT
VTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKA
SLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTST
GYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGG
YVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGI
GINIFGDVALKAAFVVFNGATTPTLGFASK
Ligand information
Ligand ID
TFA
InChI
InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)
InChIKey
DTQVDTLACAAQTR-UHFFFAOYSA-N
SMILES
Software
SMILES
ACDLabs 12.01
FC(F)(F)C(=O)O
CACTVS 3.370
OC(=O)C(F)(F)F
OpenEye OEToolkits 1.7.0
C(=O)(C(F)(F)F)O
Formula
C2 H F3 O2
Name
trifluoroacetic acid
ChEMBL
CHEMBL506259
DrugBank
ZINC
ZINC000003860798
PDB chain
5lws Chain A Residue 411 [
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Receptor-Ligand Complex Structure
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PDB
5lws
A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring.
Resolution
1.03 Å
Binding residue
(original residue number in PDB)
F253 P254 S289
Binding residue
(residue number reindexed from 1)
F253 P254 S289
Annotation score
1
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
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:5lws
,
PDBe:5lws
,
PDBj:5lws
PDBsum
5lws
PubMed
28097765
UniProt
P11838
|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)
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