Structure of PDB 1e34 Chain B Binding Site BS02

Receptor Information
>1e34 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 IDTPX
InChIInChI=1S/C14H19NO5S/c1-3-11(9-16)13(14(17)18)8-15-21(19,20)12-6-4-10(2)5-7-12/h4-7,9,11,13,15H,3,8H2,1-2H3,(H,17,18)/t11-,13-/m1/s1
InChIKeyIDDWUPNJUMHKFQ-DGCLKSJQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(C=O)C(CNS(=O)(=O)c1ccc(cc1)C)C(=O)O
CACTVS 3.341CC[C@H](C=O)[C@@H](CN[S](=O)(=O)c1ccc(C)cc1)C(O)=O
OpenEye OEToolkits 1.5.0CC[C@H](C=O)[C@@H](CNS(=O)(=O)c1ccc(cc1)C)C(=O)O
CACTVS 3.341CC[CH](C=O)[CH](CN[S](=O)(=O)c1ccc(C)cc1)C(O)=O
ACDLabs 10.04O=S(=O)(c1ccc(cc1)C)NCC(C(=O)O)C(C=O)CC
FormulaC14 H19 N O5 S
Name(2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID
ChEMBL
DrugBankDB08640
ZINCZINC000003870379
PDB chain1e34 Chain B Residue 280 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1e34 `Ph-Jump' Crystallographic Analyses of Gamma-Lactam-Porcine Pancreatic Elastase Complexes
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H57 R61 C191 Q192 S195 F215 V216
Binding residue
(residue number reindexed from 1)		H45 R49 C184 Q185 S188 F208 V209
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.88,Ki=1.32mM
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:1e34, PDBe:1e34, PDBj:1e34
PDBsum1e34
PubMed11023818
UniProtP00772|CELA1_PIG Chymotrypsin-like elastase family member 1 (Gene Name=CELA1)

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