Structure of PDB 7l8o Chain A Binding Site BS01

Receptor Information
>7l8o Chain A (length=242) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFK
IPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVY
QEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFL
RKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWV
GWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP
Ligand information
Ligand IDXV7
InChIInChI=1S/C13H10O6S2/c14-20(15,16)10-1-3-12-8(6-10)5-9-7-11(21(17,18)19)2-4-13(9)12/h1-4,6-7H,5H2,(H,14,15,16)(H,17,18,19)
InChIKeyWBJRJWHBYUAEQD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c12c(ccc(S(O)(=O)=O)c1)c3ccc(cc3C2)S(O)(=O)=O
CACTVS 3.385O[S](=O)(=O)c1ccc2c(Cc3cc(ccc23)[S](O)(=O)=O)c1
OpenEye OEToolkits 2.0.7c1cc-2c(cc1S(=O)(=O)O)Cc3c2ccc(c3)S(=O)(=O)O
FormulaC13 H10 O6 S2
Name9H-fluorene-2,7-disulfonate
ChEMBL
DrugBank
ZINCZINC000002507827
PDB chain7l8o 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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PDB7l8o Unique Diacidic Fragments Inhibit the OXA-48 Carbapenemase and Enhance the Killing of Escherichia coli Producing OXA-48.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		S118 T209 G210 R214 R250
Binding residue
(residue number reindexed from 1)		S95 T186 G187 R191 R227
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008658 penicillin binding
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0017001 antibiotic catabolic process
GO:0046677 response to antibiotic
GO:0071555 cell wall organization

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Molecular Function
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Biological Process
External links
PDB RCSB:7l8o, PDBe:7l8o, PDBj:7l8o
PDBsum7l8o
PubMed34817169
UniProtQ6XEC0

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