Structure of PDB 6xfs Chain A Binding Site BS01

Receptor Information
>6xfs Chain A (length=357) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPV
TQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGI
TLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSS
IGLFGALAVKPSGLSFEQAMKTRVFQPLKLNHTWINVPSAEEKNYAWGYR
EGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQL
AQSRYWQTGDMYQGLGWEMLDWPVNPDIIINGSDNKIALAARPVKPITPP
TPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVAAAW
QILNALQ
Ligand information
Ligand IDTBE
InChIInChI=1S/C10H14N4O5S/c1-10(20(18)19,7-14-5-4-12-13-14)8(9(16)17)11-3-2-6-15/h2-6,8,11,20H,7H2,1H3,(H,16,17)/b3-2-/t8-,10-/m0/s1
InChIKeyANZZKUOZZHRUQC-AARLMMRRSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C](Cn1ccnn1)([CH](NC=CC=O)C(O)=O)[SH](=O)=O
OpenEye OEToolkits 1.5.0CC(Cn1ccnn1)(C(C(=O)O)NC=CC=O)S(=O)=O
OpenEye OEToolkits 1.5.0C[C@](Cn1ccnn1)([C@H](C(=O)O)N\C=C/C=O)S(=O)=O
CACTVS 3.341C[C@](Cn1ccnn1)([C@@H](N\C=C/C=O)C(O)=O)[SH](=O)=O
ACDLabs 10.04O=S(=O)C(Cn1nncc1)(C)C(C(=O)O)N/C=C\C=O
FormulaC10 H14 N4 O5 S
NameTAZOBACTAM INTERMEDIATE
ChEMBL
DrugBank
ZINCZINC000103557701
PDB chain6xfs Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6xfs Class C beta-lactamase from Escherichia coli in complex with Tazobactam
Resolution2.7 Å
Binding residue
(original residue number in PDB)		S91 Q147 Y248 A345 T346
Binding residue
(residue number reindexed from 1)		S60 Q116 Y217 A314 T315
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S91 K94 Y177 E299 K342 A345
Catalytic site (residue number reindexed from 1) S60 K63 Y146 E268 K311 A314
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase activity
Biological Process
GO:0017001 antibiotic catabolic process
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6xfs, PDBe:6xfs, PDBj:6xfs
PDBsum6xfs
PubMed
UniProtP00811|AMPC_ECOLI Beta-lactamase (Gene Name=ampC)

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