Structure of PDB 1e37 Chain B Binding Site BS02

Receptor Information
>1e37 Chain B (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 IDTPY
InChIInChI=1S/C13H16N2O7S/c1-2-9(8-16)12(13(17)18)7-14-23(21,22)11-5-3-10(4-6-11)15(19)20/h3-6,8-9,12,14H,2,7H2,1H3,(H,17,18)/t9-,12-/m1/s1
InChIKeyJPQYVEFTAZEPOD-BXKDBHETSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC[C@H](C=O)[C@@H](CNS(=O)(=O)c1ccc(cc1)[N+](=O)[O-])C(=O)O
OpenEye OEToolkits 1.5.0CCC(C=O)C(CNS(=O)(=O)c1ccc(cc1)[N+](=O)[O-])C(=O)O
CACTVS 3.341CC[C@H](C=O)[C@@H](CN[S](=O)(=O)c1ccc(cc1)[N+]([O-])=O)C(O)=O
CACTVS 3.341CC[CH](C=O)[CH](CN[S](=O)(=O)c1ccc(cc1)[N+]([O-])=O)C(O)=O
ACDLabs 10.04O=S(=O)(NCC(C(=O)O)C(C=O)CC)c1ccc([N+]([O-])=O)cc1
FormulaC13 H16 N2 O7 S
Name(2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID
ChEMBL
DrugBankDB08641
ZINCZINC000003870383
PDB chain1e37 Chain B Residue 280 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1e37 Ph-Jump' Crystallographic Analyses of Gamma-Lactam-Porcine Pancreatic Elastase Complexes
Resolution1.75 Å
Binding residue
(original residue number in PDB)		C42 H57 C58 R61 C191 Q192 G193 S195 F215 V216
Binding residue
(residue number reindexed from 1)		C30 H45 C46 R49 C184 Q185 G186 S188 F208 V209
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.70,Ki=0.20mM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1e37, PDBe:1e37, PDBj:1e37
PDBsum1e37
PubMed11023818
UniProtP00772|CELA1_PIG Chymotrypsin-like elastase family member 1 (Gene Name=CELA1)

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