Structure of PDB 5rbv Chain A Binding Site BS01

Receptor Information
>5rbv 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 IDRQD
InChIInChI=1S/C10H12FNO2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6,12H2,1H3/t9-/m0/s1
InChIKeyNCSHKOSBEYDZFY-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)[CH](N)Cc1ccc(F)cc1
CACTVS 3.385COC(=O)[C@@H](N)Cc1ccc(F)cc1
OpenEye OEToolkits 2.0.6COC(=O)[C@H](Cc1ccc(cc1)F)N
ACDLabs 12.01c1(ccc(F)cc1)CC(N)C(OC)=O
OpenEye OEToolkits 2.0.6COC(=O)C(Cc1ccc(cc1)F)N
FormulaC10 H12 F N O2
Namemethyl 4-fluoro-L-phenylalaninate
ChEMBL
DrugBank
ZINCZINC000031969754
PDB chain5rbv 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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PDB5rbv F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Resolution0.98 Å
Binding residue
(original residue number in PDB)		D35 G37 Y79 G80 D81 S83 F116 L125 D219 G221
Binding residue
(residue number reindexed from 1)		D35 G37 Y79 G80 D81 S83 F116 L125 D219 G221
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:5rbv, PDBe:5rbv, PDBj:5rbv
PDBsum5rbv
PubMed32413289
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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