Structure of PDB 1tnk Chain A Binding Site BS02

Receptor Information
>1tnk 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 IDPRA
InChIInChI=1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2
InChIKeyLYUQWQRTDLVQGA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(CCc1ccccc1)N
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCCN
CACTVS 3.385NCCCc1ccccc1
FormulaC9 H13 N
Name3-PHENYLPROPYLAMINE
ChEMBLCHEMBL276864
DrugBankDB04410
ZINCZINC000001561633
PDB chain1tnk Chain A Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1tnk Prediction of new serine proteinase inhibitors.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D189 S190 C191 S195 V213 W215 G216 G219
Binding residue
(residue number reindexed from 1)		D171 S172 C173 S177 V191 W193 G194 G196
Annotation score1
Binding affinityMOAD: Ki=32.5mM
PDBbind-CN: -logKd/Ki=1.49,Ki=32.5mM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 G193 D194 S195 G196
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:1tnk, PDBe:1tnk, PDBj:1tnk
PDBsum1tnk
PubMed7634078
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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