Structure of PDB 5qbf Chain A Binding Site BS01

Receptor Information
>5qbf 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 IDD8J
InChIInChI=1S/C12H15FN2O3/c13-8-3-1-7(2-4-8)12(17)15-5-10-11(16)9(14)6-18-10/h1-4,9-11,16H,5-6,14H2,(H,15,17)/t9-,10-,11+/m1/s1
InChIKeyFDPRGBDPIJLPIW-MXWKQRLJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[CH]1CO[CH](CNC(=O)c2ccc(F)cc2)[CH]1O
CACTVS 3.385N[C@@H]1CO[C@H](CNC(=O)c2ccc(F)cc2)[C@H]1O
ACDLabs 12.01c1cc(F)ccc1C(=O)NCC2C(O)C(N)CO2
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)NC[C@@H]2[C@H]([C@@H](CO2)N)O)F
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)NCC2C(C(CO2)N)O)F
FormulaC12 H15 F N2 O3
Name2-amino-1,4-anhydro-2,5-dideoxy-5-[(4-fluorobenzene-1-carbonyl)amino]-D-arabinitol
ChEMBL
DrugBank
ZINCZINC000078931563
PDB chain5qbf Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5qbf Crystal structure of Endothiapepsin
Resolution1.268 Å
Binding residue
(original residue number in PDB)		D15 A16 T223 L224
Binding residue
(residue number reindexed from 1)		D15 A16 T223 L224
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:5qbf, PDBe:5qbf, PDBj:5qbf
PDBsum5qbf
PubMed
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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