Structure of PDB 8pcq Chain A Binding Site BS01

Receptor Information
>8pcq 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 chain8pcq 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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PDB8pcq 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.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		S70 S130 N132 S237
Binding residue
(residue number reindexed from 1)		S43 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:8pcq, PDBe:8pcq, PDBj:8pcq
PDBsum8pcq
PubMed38969718
UniProtA0A0H3H219

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