Structure of PDB 7bs6 Chain A Binding Site BS02

Receptor Information
>7bs6 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 IDF66
InChIInChI=1S/C11H14N2/c1-8-9(6-7-12)10-4-2-3-5-11(10)13-8/h2-5,13H,6-7,12H2,1H3
InChIKeyCPVSLHQIPGTMLH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c2ccccc2[nH]1)CCN
CACTVS 3.385Cc1[nH]c2ccccc2c1CCN
FormulaC11 H14 N2
Name2-(2-methyl-1H-indol-3-yl)ethanamine;
2-Methyltryptamine
ChEMBLCHEMBL2358910
DrugBank
ZINCZINC000000140764
PDB chain7bs6 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7bs6 Room-temperature crystallography using a microfluidic protein crystal array device and its application to protein-ligand complex structure analysis.
Resolution1.04 Å
Binding residue
(original residue number in PDB)		D194 S195 C196 Q197 S215 W216 G217 G219
Binding residue
(residue number reindexed from 1)		D171 S172 C173 Q174 S192 W193 G194 G196
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H63 D107 Q197 G198 D199 S200 G201
Catalytic site (residue number reindexed from 1) H40 D84 Q174 G175 D176 S177 G178
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:7bs6, PDBe:7bs6, PDBj:7bs6
PDBsum7bs6
PubMed34094189
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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