Structure of PDB 3e8l Chain A Binding Site BS02

Receptor Information
>3e8l 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 IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain3e8l Chain A Residue 8 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3e8l The ternary structure of double-headed arrowhead protease inhibitor API-A complexed with two trypsins reveals a novel reactive site conformation.
Resolution2.48 Å
Binding residue
(original residue number in PDB)		S59 G60
Binding residue
(residue number reindexed from 1)		S44 G45
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S32 N76 A166 Y167 P168 G169 Q170 G190 S192 G193
Catalytic site (residue number reindexed from 1) S17 N61 A151 Y152 P153 G154 Q155 G175 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:3e8l, PDBe:3e8l, PDBj:3e8l
PDBsum3e8l
PubMed19640842
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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