Structure of PDB 3btq Chain E Binding Site BS01

Receptor Information
>3btq Chain E (length=222) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRL
GEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLSRVA
SISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSA
YPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKN
KPGVYTKVCNYVSWIKQTIASN
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 chain3btq Chain E Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3btq The crystal structures of the complexes between bovine beta-trypsin and ten P1 variants of BPTI.
Resolution1.9 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) G193 S195 G196
Catalytic site (residue number reindexed from 1) G174 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:3btq, PDBe:3btq, PDBj:3btq
PDBsum3btq
PubMed10222201
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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