Structure of PDB 7wb8 Chain A Binding Site BS01

Receptor Information
>7wb8 Chain A (length=223) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRL
GEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRV
ASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKS
AYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQK
NKPGVYTKVCNYVSWIKQTIASN
Ligand information
Ligand IDF5U
InChIInChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
InChIKeyJTEJPPKMYBDEMY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)c(c[nH]2)CCN
CACTVS 3.385COc1ccc2[nH]cc(CCN)c2c1
FormulaC11 H14 N2 O
Name2-(5-methoxy-1H-indol-3-yl)ethanamine;
5-Methoxytryptamine
ChEMBLCHEMBL8165
DrugBank
ZINCZINC000000057163
PDB chain7wb8 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7wb8 In situ crystal data-collection and ligand-screening system at SPring-8.
Resolution1.38 Å
Binding residue
(original residue number in PDB)		D194 S195 S200 C220
Binding residue
(residue number reindexed from 1)		D171 S172 S177 C197
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.21.4: trypsin.
Gene Ontology
Molecular Function
GO:0004175 endopeptidase activity
GO:0004252 serine-type endopeptidase activity
GO:0005515 protein binding
GO:0008236 serine-type peptidase activity
GO:0046872 metal ion binding
GO:0097655 serpin family protein binding
Biological Process
GO:0006508 proteolysis
GO:0007586 digestion
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0097180 serine protease inhibitor complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7wb8, PDBe:7wb8, PDBj:7wb8
PDBsum7wb8
PubMed35647681
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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