Structure of PDB 7ti1 Chain A Binding Site BS01

Receptor Information
>7ti1 Chain A (length=359) Species: 550 (Enterobacter cloacae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHYYTFGKADIAANK
PVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQWQ
GIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYAN
ASIGLFGALAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWG
YRDGKAVRVSPGMLDAQAYGVKTNVQDMANWVMANMAPENVADASLKQGI
ALAQSRYWRIGSMYQGLGWEMLNWPVEANTVVEGSDSKVALAPLPVAEVN
PPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLANTSYPNPARVEA
AYHILEALQ
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 chain7ti1 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7ti1 Broad-spectrum cyclic boronate beta-lactamase inhibitors featuring an intramolecular prodrug for oral bioavailability.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S84 L139 Q140 Y170 Y241 S338 T339 N366
Binding residue
(residue number reindexed from 1)		S62 L117 Q118 Y148 Y219 S316 T317 N344
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase activity
Biological Process
GO:0017001 antibiotic catabolic process
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7ti1, PDBe:7ti1, PDBj:7ti1
PDBsum7ti1
PubMed35358864
UniProtP05364|AMPC_ENTCL Beta-lactamase (Gene Name=ampC)

[Back to BioLiP]