Structure of PDB 6ur3 Chain A Binding Site BS03

Receptor Information
>6ur3 Chain A (length=363) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEAPADRLKALVDAAVQPVMKANDIPGLAVAISLKGEPHYFSYGLASKED
GRRVTPETLFEIGSVSKTFTATLAGYALTQDKMRLDDRASQHWPALQGSR
FDGISLLDLATYTAGGLPLQFPDSVQKDQAQIRDYYRQWQPTYAPGSQRL
YSNPSIGLFGYLAARSLGQPFERLMEQQVFPALGLEQTHLDVPEAALAQY
AQGYGKDDRPLRVGPGPLDAEGYGVKTSAADLLRFVDANLHPERLDRPWA
QALDATHRGYYKVGDMTQGLGWEAYDWPISLKRLQAGNSTPMALQPHRIA
RLPAPQALEGQRLLNKTGSTNGFGAYVAFVPGRDLGLVILANRNYPNAER
VKIAYAILSGLEQ
Ligand information
Ligand IDEDO
InChIInChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
InChIKeyLYCAIKOWRPUZTN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341		OCCO
OpenEye OEToolkits 1.5.0C(CO)O
FormulaC2 H6 O2
Name1,2-ETHANEDIOL;
ETHYLENE GLYCOL
ChEMBLCHEMBL457299
DrugBank
ZINCZINC000005224354
PDB chain6ur3 Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ur3 Serendipitous discovery of aryl boronic acids as beta-lactamase inhibitors.
Resolution1.423 Å
Binding residue
(original residue number in PDB)		E269 A276 D280
Binding residue
(residue number reindexed from 1)		E243 A250 D254
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S90 K93 Y177 E299 K342 S345
Catalytic site (residue number reindexed from 1) S64 K67 Y151 E273 K316 S319
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:0046677 response to antibiotic
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space
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:6ur3, PDBe:6ur3, PDBj:6ur3
PDBsum6ur3
PubMed31759850
UniProtP24735|AMPC_PSEAE Beta-lactamase (Gene Name=ampC)

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