Structure of PDB 7z2i Chain A Binding Site BS02

Receptor Information
>7z2i 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 IDI9O
InChIInChI=1S/C14H14F3N3/c15-14(16,17)11-3-1-2-10(6-11)7-20-5-4-12-13(8-20)19-9-18-12/h1-3,6,9H,4-5,7-8H2,(H,18,19)
InChIKeyFOPKRYDZNCKFAQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(F)(F)F)CN2CCc3c(nc[nH]3)C2
CACTVS 3.385FC(F)(F)c1cccc(CN2CCc3[nH]cnc3C2)c1
FormulaC14 H14 F3 N3
Name5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
ChEMBL
DrugBank
ZINCZINC000097301342
PDB chain7z2i Chain A Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7z2i Efficient Screening of Target-Specific Selected Compounds in Mixtures by 19 F NMR Binding Assay with Predicted 19 F NMR Chemical Shifts.
Resolution1.09 Å
Binding residue
(original residue number in PDB)		H57 D189 S190 Q192 S195 S214 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H40 D171 S172 Q174 S177 S192 W193 G194 G196
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:7z2i, PDBe:7z2i, PDBj:7z2i
PDBsum7z2i
PubMed35475323
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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