Structure of PDB 3iiq Chain B Binding Site BS02

Receptor Information
>3iiq Chain B (length=224) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IYEPFQIPSGSMMPTLLIGDFILVEKFTGHPKRGDIVVFKYPEDPKLDYI
KRAVGLPGDKVTYDPVSKELTIQPGCSSGCENALPVTYSNVEPSDFVQTF
SRRNATSGFFEVPKNETKENGIRLSERKETLGDVTHRILTVPIAQDQVGM
YYQQPGQQLATWIVPPGQYFMMGDNRDNSADSRYWGFVPEANLVGRATAI
WMSFDKQEGEWPTGLRLSRIGGIH
Ligand information
Ligand IDJZA
InChIInChI=1S/C7H12N2O4S/c10-7(8-1-4-13-5-2-8)9-3-6-14(9,11)12/h1-6H2
InChIKeyFLIYHWNBIOGIBH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C1COCCN1C(=O)N2CCS2(=O)=O
ACDLabs 12.01O=C(N1CCOCC1)N2CCS2(=O)=O
CACTVS 3.370O=C(N1CCOCC1)N2CC[S]2(=O)=O
FormulaC7 H12 N2 O4 S
Name4-[(1,1-dioxido-1,2-thiazetidin-2-yl)carbonyl]morpholine;
beta-sultam
ChEMBL
DrugBank
ZINCZINC000058649754
PDB chain3iiq Chain B Residue 324 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3iiq Crystallographic Analysis of Bacterial Signal Peptidase in Ternary Complex with Arylomycin A2 and a Beta-Sultam Inhibitor.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S88 S90 N277 S278 A279
Binding residue
(residue number reindexed from 1)		S9 S11 N178 S179 A180
Annotation score1
Binding affinityMOAD: ic50=610uM
Enzymatic activity
Catalytic site (original residue number in PDB) S88 S90 K145 S278
Catalytic site (residue number reindexed from 1) S9 S11 K51 S179
Enzyme Commision number 3.4.21.89: signal peptidase I.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0008236 serine-type peptidase activity
Biological Process
GO:0006465 signal peptide processing
GO:0006508 proteolysis
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3iiq, PDBe:3iiq, PDBj:3iiq
PDBsum3iiq
PubMed19655811
UniProtP00803|LEP_ECOLI Signal peptidase I (Gene Name=lepB)

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