Structure of PDB 5est Chain E Binding Site BS01

Receptor Information
>5est Chain E (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 ID0P2
InChIInChI=1S/C16H25BN2O5/c1-4-11(2)14(17(22)23)19-15(20)12(3)18-16(21)24-10-13-8-6-5-7-9-13/h5-9,11-12,14,22-23H,4,10H2,1-3H3,(H,18,21)(H,19,20)/t11-,12-,14-/m0/s1
InChIKeyWMMGWXIYADLQHX-OBJOEFQTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0B(C(C(C)CC)NC(=O)C(C)NC(=O)OCc1ccccc1)(O)O
CACTVS 3.370CC[CH](C)[CH](NC(=O)[CH](C)NC(=O)OCc1ccccc1)B(O)O
OpenEye OEToolkits 1.7.0B([C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)(O)O
ACDLabs 12.01O=C(NC(B(O)O)C(C)CC)C(NC(=O)OCc1ccccc1)C
CACTVS 3.370CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)B(O)O
FormulaC16 H25 B N2 O5
NameN~2~-[(benzyloxy)carbonyl]-N-[(1R,2S)-1-(dihydroxyboranyl)-2-methylbutyl]-L-alaninamide;
ZAIB
ChEMBL
DrugBank
ZINCZINC000195809831
PDB chain5est Chain E Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5est Crystallographic analysis of the inhibition of porcine pancreatic elastase by a peptidyl boronic acid: structure of a reaction intermediate.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		H57 W172 C191 Q192 S195 S214 F215 V216
Binding residue
(residue number reindexed from 1)		H45 W164 C184 Q185 S188 S207 F208 V209
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.52,Ki=0.3uM
Enzymatic activity
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

View graph for
Molecular Function
View graph for
Biological Process
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Cellular Component
External links
PDB RCSB:5est, PDBe:5est, PDBj:5est
PDBsum5est
PubMed2611205
UniProtP00772|CELA1_PIG Chymotrypsin-like elastase family member 1 (Gene Name=CELA1)

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