Structure of PDB 8pcl Chain A Binding Site BS01

Receptor Information
>8pcl Chain A (length=261) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAA
AAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAAL
QYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDP
RDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPT
SWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVL
ASAARIIAEGL
Ligand information
Ligand IDYCH
InChIInChI=1S/C3H7BO4/c5-1-3-2-7-4(6)8-3/h3,5-6H,1-2H2/t3-/m0/s1
InChIKeyHXGHIZVNPXUHFK-VKHMYHEASA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[CH]1COB(O)O1
CACTVS 3.385OC[C@H]1COB(O)O1
OpenEye OEToolkits 2.0.7B1(OCC(O1)CO)O
OpenEye OEToolkits 2.0.7B1(OC[C@@H](O1)CO)O
FormulaC3 H7 B O4
Name[(4~{S})-2-oxidanyl-1,3,2-dioxaborolan-4-yl]methanol
ChEMBL
DrugBank
ZINC
PDB chain8pcl Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8pcl Time-resolved crystallography of boric acid binding to the active site serine of the beta-lactamase CTX-M-14 and subsequent 1,2-diol esterification.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		S70 K73 S130 N132 S237
Binding residue
(residue number reindexed from 1)		S43 K46 S103 N105 S210
Annotation score1
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
Biological Process
GO:0046677 response to antibiotic

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Molecular Function
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Biological Process
External links
PDB RCSB:8pcl, PDBe:8pcl, PDBj:8pcl
PDBsum8pcl
PubMed38969718
UniProtA0A0H3H219

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