Structure of PDB 7ti2 Chain A Binding Site BS01

Receptor Information
>7ti2 Chain A (length=262) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFLAAAV
LARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAAVQYS
DNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGDARDT
SSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVPADWA
VGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSEAVIAA
AARLALEGLGVN
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 chain7ti2 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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PDB7ti2 Broad-spectrum cyclic boronate beta-lactamase inhibitors featuring an intramolecular prodrug for oral bioavailability.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		S45 K48 W80 S105 N107 L142 N145 T210 G211 T212
Binding residue
(residue number reindexed from 1)		S40 K43 W75 S100 N102 L137 N140 T205 G206 T207
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:7ti2, PDBe:7ti2, PDBj:7ti2
PDBsum7ti2
PubMed35358864
UniProtQ9F663|BLKPC_KLEPN Carbapenem-hydrolyzing beta-lactamase KPC (Gene Name=bla)

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