Structure of PDB 1b12 Chain C Binding Site BS01

Receptor Information
>1b12 Chain C (length=226) Species: 469008 (Escherichia coli BL21(DE3)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFIYEPFQIPSGSMMPTLLIGDFILVEKFATGHPKRGDIVVFKYPEDPKL
DYIKRAVGLPGDKVTYDPVSKELTIQPGCSSGQACENALPVTYSNVEPSD
FVQTFSATSGFFEVPKNETKENGIRLSERKETLGDVTHRILTVPIAQDQV
GMYYQQPGQQLATWIVPPGQYFMMGDNRDNSADSRYWGFVPEANLVGRAT
AIWMSFDKQEGEWPTGLRLSRIGGIH
Ligand information
Ligand ID1PN
InChIInChI=1S/C13H17NO5S/c1-4-5-18-13(17)11-7-20-12(14-11)10(6-15)8(2)19-9(3)16/h4,6-8,10,12,14H,1,5H2,2-3H3/t8-,10-,12+/m1/s1
InChIKeyKYVQFVHQVGHNFK-UISBYWKRSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[CH](OC(C)=O)[CH](C=O)[CH]1NC(=CS1)C(=O)OCC=C
CACTVS 3.370C[C@@H](OC(C)=O)[C@@H](C=O)[C@H]1NC(=CS1)C(=O)OCC=C
ACDLabs 12.01O=C(OC\C=C)C1=CSC(N1)C(C=O)C(OC(=O)C)C
OpenEye OEToolkits 1.7.2C[C@H]([C@@H](C=O)[C@H]1NC(=CS1)C(=O)OCC=C)OC(=O)C
OpenEye OEToolkits 1.7.2CC(C(C=O)C1NC(=CS1)C(=O)OCC=C)OC(=O)C
FormulaC13 H17 N O5 S
Nameprop-2-en-1-yl (2S)-2-[(2S,3R)-3-(acetyloxy)-1-oxobutan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylate;
'"(5S,6S)-6-[(R)ACETOXYETH-2-YL]-PENEM-3-CARBOXYLATEPROPANE, Bound form"'
ChEMBL
DrugBankDB06904
ZINCZINC000103522228
PDB chain1b12 Chain C Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1b12 Crystal structure of a bacterial signal peptidase in complex with a beta-lactam inhibitor.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		I86 S88 S90 Y143 I144 K145 S278 A279
Binding residue
(residue number reindexed from 1)		I9 S11 S13 Y52 I53 K54 S181 A182
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S88 S90 K145 S278
Catalytic site (residue number reindexed from 1) S11 S13 K54 S181
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:1b12, PDBe:1b12, PDBj:1b12
PDBsum1b12
PubMed9823901
UniProtP00803|LEP_ECOLI Signal peptidase I (Gene Name=lepB)

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