Structure of PDB 1est Chain A Binding Site BS01

Receptor Information
>1est Chain A (length=240) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVGGTEAQRNSWPSQISLQYRSGSSWAHTCGGTLIRQNWVMTAAHCVDRE
LTFRVVVGEHNLNQNNGTEQYVGVQKIVVHPYWNTDDVAAGYDIALLRLA
QSVTLNSYVQLGVLPRAGTILANNSPCYITGWGLTRTNGQLAQTLQQAYL
PTVDYAICSSSSYWGSTVKNSMVCAGGDGVRSGCQGDSGGPLHCLVNGQY
AVHGVTSFVSRLGCNVTRKPTVFTRVSAYISWINNVIASN
Ligand information
Ligand IDTSU
InChIInChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
InChIKeyJOXIMZWYDAKGHI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1ccc(cc1)[S](O)(=O)=O
ACDLabs 12.01O=S(=O)(O)c1ccc(cc1)C
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)S(=O)(=O)O
FormulaC7 H8 O3 S
NamePARA-TOLUENE SULFONATE
ChEMBLCHEMBL541253
DrugBankDB03120
ZINCZINC000006427042
PDB chain1est Chain A Residue 247 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1est The atomic structure of crystalline porcine pancreatic elastase at 2.5 A resolution: comparisons with the structure of alpha-chymotrypsin.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H57 S195
Binding residue
(residue number reindexed from 1)		H45 S188
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) H45 D93 Q185 G186 D187 S188 G189
Enzyme Commision number 3.4.21.36: pancreatic elastase.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0005515 protein binding
GO:0008236 serine-type peptidase activity
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1est, PDBe:1est, PDBj:1est
PDBsum1est
PubMed628010
UniProtP00772|CELA1_PIG Chymotrypsin-like elastase family member 1 (Gene Name=CELA1)

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