Structure of PDB 7ti0 Chain A Binding Site BS01

Receptor Information
>7ti0 Chain A (length=260) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TADVQQKLAELERQSGGRLGVALINTADNSQILYRADERFAMCSTSKVMA
AAAVLKKSESEPNLLNQRVEIKKSDLVNYNPIAEKHVNGTMSLAELSAAA
LQYSDNVAMNKLIAHVGGPASVTAFARQLGDETFRLDRTEPTLNTAIPGD
PRDTTSPRAMAQTLRNLTLGKALGDSQRAQLVTWMKGNTTGAASIQAGLP
ASWVVGDKTGSGGYGTTNDIAVIWPKDRAPLILVTYFTQPQPKAESRRDV
LASAAKIVTD
Ligand information
Ligand IDZXQ
InChIInChI=1S/C13H16BNO5S/c16-12(8-10-4-2-6-21-10)15-11-5-1-3-9(7-13(17)18)20-14(11)19/h1-4,6,9,11,19H,5,7-8H2,(H,15,16)(H,17,18)/t9-,11+/m1/s1
InChIKeyJQVILEFLUQMOSI-KOLCDFICSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7B1(C(CC=CC(O1)CC(=O)O)NC(=O)Cc2cccs2)O
CACTVS 3.385OB1O[CH](CC(O)=O)C=CC[CH]1NC(=O)Cc2sccc2
CACTVS 3.385OB1O[C@@H](CC(O)=O)C=CC[C@@H]1NC(=O)Cc2sccc2
ACDLabs 12.01O=C(NC1CC=CC(CC(=O)O)OB1O)Cc1cccs1
OpenEye OEToolkits 2.0.7B1([C@H](CC=C[C@@H](O1)CC(=O)O)NC(=O)Cc2cccs2)O
FormulaC13 H16 B N O5 S
Name{(3R,7S)-2-hydroxy-3-[2-(thiophen-2-yl)acetamido]-2,3,4,7-tetrahydro-1,2-oxaborepin-7-yl}acetic acid
ChEMBLCHEMBL5172356
DrugBank
ZINC
PDB chain7ti0 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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PDB7ti0 Broad-spectrum cyclic boronate beta-lactamase inhibitors featuring an intramolecular prodrug for oral bioavailability.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		S45 N79 Y80 S105 N107 P142 N145 T210 G211 S212
Binding residue
(residue number reindexed from 1)		S44 N78 Y79 S104 N106 P141 N144 T209 G210 S211
Annotation score1
Enzymatic activity
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:0030655 beta-lactam antibiotic catabolic process
GO:0046677 response to antibiotic

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7ti0, PDBe:7ti0, PDBj:7ti0
PDBsum7ti0
PubMed35358864
UniProtQ2PUH3

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