Structure of PDB 4niy Chain B Binding Site BS01

Receptor Information
>4niy Chain B (length=211) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYESGIQVRL
GEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRV
ASISLPTSCASAGTQCLISGWGHTSHPDVLKCLKAPILSDSSCKSAYPGQ
ITSNMFCAGYGKKSCQGDSGGPVVCSGKLQGIVSWGSGCKPGVYTKVCNY
VSWIKQTIASN
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 chain4niy Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4niy N-terminal protein modification by substrate-activated reverse proteolysis.
Resolution2.84 Å
Binding residue
(original residue number in PDB)		E70 N72 V75 E77 E80
Binding residue
(residue number reindexed from 1)		E52 N54 V57 E59 E62
Annotation score4
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 Q166 G167 D168 S169 G170
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:4niy, PDBe:4niy, PDBj:4niy
PDBsum4niy
PubMed24520050
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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