Structure of PDB 2tgd Chain A Binding Site BS02

Receptor Information
>2tgd Chain A (length=222) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLG
EDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVA
SISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSA
YPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKN
KPGVYTKVCNYVSWIKQTIASN
Ligand information
Ligand IDDFP
InChIInChI=1S/C6H15O3P/c1-5(2)8-10(7)9-6(3)4/h5-6,10H,1-4H3
InChIKeyBLKXLEPPVDUHBY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)O[PH](=O)OC(C)C
OpenEye OEToolkits 1.5.0CC(C)OP(=O)OC(C)C
ACDLabs 10.04O=P(OC(C)C)OC(C)C
FormulaC6 H15 O3 P
NameDIISOPROPYL PHOSPHONATE
ChEMBL
DrugBankDB04491
ZINCZINC000100018862
PDB chain2tgd Chain A Residue 248 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2tgd Mechanisms of Zymogen Activation
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F41 H57 G193 S195
Binding residue
(residue number reindexed from 1)		F23 H39 G174 S176
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H39 D83 Q173 G174 D175 S176 G177
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:2tgd, PDBe:2tgd, PDBj:2tgd
PDBsum2tgd
PubMed
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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