Structure of PDB 4qb8 Chain A Binding Site BS01

Receptor Information
>4qb8 Chain A (length=267) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AADLADRFAELERRYDARLGVYVPATGTTAAIEYRADERFAFCSTFAAPL
VAAVLHQNPLTHLDKLITYTSDDIRSISPVAQQHVQTGMTIGQLCDAAIR
YSDGTAANLLLADLGGPGGGTAAFTGYLRSLGDTVSRLDAEEPELNRDPP
GDERDTTTPHAIALVLQQLVLGNALPPDKRALLTDWMARNTTGAKRIRAG
FPADWKVIDKTGTGDYGRANDIAVVWSPTGVPYVVAVMSDRAGGGYDAEP
REALLAEAATCVAGVLA
Ligand information
Ligand ID1TE
InChIInChI=1S/C16H21N3O4S2/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)25-9-5-18(6-9)16-17-3-4-24-16/h3-4,7-13,20H,5-6H2,1-2H3,(H,22,23)/t7-,8-,10-,11-,12-,13-/m1/s1
InChIKeyYKLAKHLDAXNBOF-IOJHDDLYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@H]1[C@@H]2[C@H](C(=O)N2[C@H]([C@@H]1SC3CN(C3)c4nccs4)C(=O)O)[C@@H](C)O
CACTVS 3.385C[CH](O)[CH]1[CH]2[CH](C)[CH](SC3CN(C3)c4sccn4)[CH](N2C1=O)C(O)=O
ACDLabs 12.01O=C(O)C4N1C(=O)C(C(O)C)C1C(C)C4SC3CN(c2nccs2)C3
OpenEye OEToolkits 1.7.6CC1C2C(C(=O)N2C(C1SC3CN(C3)c4nccs4)C(=O)O)C(C)O
CACTVS 3.385C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)[C@@H](SC3CN(C3)c4sccn4)[C@@H](N2C1=O)C(O)=O
FormulaC16 H21 N3 O4 S2
NameTEBIPENEM;
(2S,3R,4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-{[1-(1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000098208022
PDB chain4qb8 Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qb8 Tebipenem, a new carbapenem antibiotic, is a slow substrate that inhibits the beta-lactamase from Mycobacterium tuberculosis.
Resolution1.758 Å
Binding residue
(original residue number in PDB)		S84 I117 S142 E182 T251 G252 T253
Binding residue
(residue number reindexed from 1)		S44 I77 S102 E142 T211 G212 T213
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S84 A87 S142 E182 K250 T253
Catalytic site (residue number reindexed from 1) S44 A47 S102 E142 K210 T213
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4qb8, PDBe:4qb8, PDBj:4qb8
PDBsum4qb8
PubMed24846409
UniProtP9WKD3|BLAC_MYCTU Beta-lactamase (Gene Name=blaC)

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