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Receptor Information

>8ix8 Chain A (length=264) Species: 630 (Yersinia enterocolitica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ALPASVDKQLAELERNANGRLGVAMINTGNGTKILYRAAQRFPFCSTFKF
MLAAAVLDQSQSQPNLLNKHINYHESDLLSYAPITRKNLAHGMTVSELCA
ATIQYSDNTAANLLIKELGGLAAVNQFARSIGDQMFRLDRWEPDLNTARP
NDPRDTTTPAAMAASMNKLVLGDALRPAQRSQLAVWLKGNTTGDATIRAG
APTDWIVGDKTGSGDYGTTNDIAVLWPTKGAPIVLVVYFTQREKDAKPRR
DVLASVTKIILSQI

Ligand ID

TEB

InChI

InChI=1S/C16H23N3O4S2/c1-8-12(11(7-20)9(2)21)18-13(15(22)23)14(8)25-10-5-19(6-10)16-17-3-4-24-16/h7-12,18,21H,3-6H2,1-2H3,(H,22,23)/t8-,9-,11-,12-/m1/s1

InChIKey

PGCJBZBFZXWIGF-CNVPUSNMSA-N

SMILES

Software	SMILES
CACTVS 3.370	C[CH](O)[CH](C=O)[CH]1NC(=C(SC2CN(C2)C3=NCCS3)[CH]1C)C(O)=O
CACTVS 3.370	C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(SC2CN(C2)C3=NCCS3)[C@@H]1C)C(O)=O
OpenEye OEToolkits 1.7.6	C[C@@H]1[C@@H](NC(=C1SC2CN(C2)C3=NCCS3)C(=O)O)[C@H](C=O)[C@@H](C)O
OpenEye OEToolkits 1.7.6	CC1C(NC(=C1SC2CN(C2)C3=NCCS3)C(=O)O)C(C=O)C(C)O
ACDLabs 12.01	O=C(O)C=3NC(C(C=O)C(O)C)C(C=3SC2CN(C1=NCCS1)C2)C

Formula

C16 H23 N3 O4 S2

Name

(4R,5S)-3-(1-(4,5-dihydrothiazol-2-yl)azetidin-3-ylthio)-5-((2S,3R)-3-hydroxy-1-oxobutan-2-yl)-4-methyl-4,5- dihydro-1H-pyrrole-2-carboxylic acid;
Tebipenem (open form)

PDB chain

8ix8 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8ix8 Crystal structure of Class A beta-lactamase BlaA WT - complex with Tebipenem
Resolution	1.5 Å
Binding residue (original residue number in PDB)	S75 Y110 S135 N137 E171 T240 G241 S242
Binding residue (residue number reindexed from 1)	S46 Y81 S106 N108 E142 T211 G212 S213
Annotation score	1

Enzyme Commision number

3.5.2.6: beta-lactamase.

	Molecular Function
GO:0008800	beta-lactamase activity

	Biological Process
GO:0017001	antibiotic catabolic process
GO:0030655	beta-lactam antibiotic catabolic process
GO:0046677	response to antibiotic

PDB	RCSB:8ix8, PDBe:8ix8, PDBj:8ix8
PDBsum	8ix8
PubMed
UniProt	Q01166\|BLAC_YEREN Beta-lactamase (Gene Name=blaA)

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Structure of PDB 8ix8 Chain A Binding Site BS01