Structure of PDB 6v1o Chain B Binding Site BS01

Receptor Information
>6v1o Chain B (length=242) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFK
IPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVY
QEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFL
RKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWV
GWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP
Ligand information
Ligand IDRM9
InChIInChI=1S/C10H8BFO4/c12-7-2-1-4-5-3-6(5)11(15)16-9(4)8(7)10(13)14/h1-2,5-6,15H,3H2,(H,13,14)/t5-,6-/m1/s1
InChIKeyKOHUFVUIYUCFNG-PHDIDXHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7B1([C@@H]2C[C@@H]2c3ccc(c(c3O1)C(=O)O)F)O
ACDLabs 12.01B1(Oc3c(C(O)=O)c(ccc3C2C1C2)F)O
OpenEye OEToolkits 2.0.7B1(C2CC2c3ccc(c(c3O1)C(=O)O)F)O
CACTVS 3.385OB1Oc2c(ccc(F)c2C(O)=O)[CH]3C[CH]13
CACTVS 3.385OB1Oc2c(ccc(F)c2C(O)=O)[C@H]3C[C@@H]13
FormulaC10 H8 B F O4
Name(1aR,7bS)-5-fluoro-2-hydroxy-1,1a,2,7b-tetrahydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
ChEMBLCHEMBL4633785
DrugBank
ZINC
PDB chain6v1o Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6v1o Discovery of Cyclic Boronic Acid QPX7728, an Ultrabroad-Spectrum Inhibitor of Serine and Metallo-beta-lactamases.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		S70 K73 W105 S118 V120 T209 G210 Y211 R250
Binding residue
(residue number reindexed from 1)		S47 K50 W82 S95 V97 T186 G187 Y188 R227
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S118 Y123 W157 Y211
Catalytic site (residue number reindexed from 1) S47 K50 S95 Y100 W134 Y188
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6v1o, PDBe:6v1o, PDBj:6v1o
PDBsum6v1o
PubMed32150407
UniProtQ6XEC0

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