Structure of PDB 4ebl Chain B Binding Site BS01

Receptor Information
>4ebl Chain B (length=265) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLADRFAELERRYDARLGVYVPATGTTAAIEYRADERFAFCSTFKAPLVA
AVLHQNPLTHLDKLITYTSDDIRSISPVAQQHVQTGMTIGQLCDAAIRYS
DGTAANLLLADLGGPGGGTAAFTGYLRSLGDTVSRLDAEAPELNRDPPGD
ERDTTTPHAIALVLQQLVLGNALPPDKRALLTDWMARNTTGAKRIRAGFP
ADWKVIDKTGTGDYGRANDIAVVWSPTGVPYVVAVMSDRAGGGYDAEPRE
ALLAEAATCVAGVLA
Ligand information
Ligand IDDGF
InChIInChI=1S/C12H17NO5S/c1-6(15)7(5-14)11-13-9(12(16)17)10(19-11)8-3-2-4-18-8/h5-8,10-11,15H,2-4H2,1H3,(H,16,17)/t6-,7-,8-,10+,11-/m1/s1
InChIKeyFHQOUTNMKXYVEY-MKSGQPMJSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[C@@H](O)[C@@H](C=O)[C@H]1S[C@@H]([C@H]2CCCO2)C(=N1)C(O)=O
OpenEye OEToolkits 1.7.6C[C@H]([C@@H](C=O)[C@@H]1N=C(C(S1)[C@H]2CCCO2)C(=O)O)O
OpenEye OEToolkits 1.7.6CC(C(C=O)C1N=C(C(S1)C2CCCO2)C(=O)O)O
CACTVS 3.370C[CH](O)[CH](C=O)[CH]1S[CH]([CH]2CCCO2)C(=N1)C(O)=O
ACDLabs 12.01O=C(O)C1=NC(SC1C2OCCC2)C(C=O)C(O)C
FormulaC12 H17 N O5 S
Name(2R,5R)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-[(2R)-tetrahydrofuran-2-yl]-2,5-dihydro-1,3-thiazole-4-carboxylic acid;
FAROPENEM PRODUCT, BOUND FORM
ChEMBL
DrugBank
ZINCZINC000584905526
PDB chain4ebl Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ebl Faropenem is Effective Against Mycobacterium tuberculosis in vitro and in vivo
Resolution2.1 Å
Binding residue
(original residue number in PDB)		S70 S130 T235 G236 T237
Binding residue
(residue number reindexed from 1)		S42 S100 T209 G210 T211
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 A166 K234 T237
Catalytic site (residue number reindexed from 1) S42 K45 S100 A140 K208 T211
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
Biological Process
GO:0017001 antibiotic catabolic process
GO:0030655 beta-lactam antibiotic catabolic process
GO:0046677 response to antibiotic
Cellular Component
GO:0005576 extracellular region
GO:0005886 plasma membrane
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ebl, PDBe:4ebl, PDBj:4ebl
PDBsum4ebl
PubMed
UniProtP9WKD3|BLAC_MYCTU Beta-lactamase (Gene Name=blaC)

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