Structure of PDB 5r1u Chain A Binding Site BS01

Receptor Information
>5r1u 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 IDT9G
InChIInChI=1S/C9H13NO/c1-2-8(10)7-5-3-4-6-9(7)11/h3-6,8,11H,2,10H2,1H3/t8-/m1/s1
InChIKeySJYRIEHMQRIBEN-MRVPVSSYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC[C@H](c1ccccc1O)N
CACTVS 3.385CC[C@@H](N)c1ccccc1O
ACDLabs 12.01c1cccc(O)c1C(N)CC
OpenEye OEToolkits 2.0.7CCC(c1ccccc1O)N
CACTVS 3.385CC[CH](N)c1ccccc1O
FormulaC9 H13 N O
Name2-[(1R)-1-aminopropyl]phenol
ChEMBL
DrugBank
ZINCZINC000022142786
PDB chain5r1u 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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PDB5r1u F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Resolution1.039 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
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:5r1u, PDBe:5r1u, PDBj:5r1u
PDBsum5r1u
PubMed32413289
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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