Structure of PDB 1ero Chain A Binding Site BS01

Receptor Information
>1ero Chain A (length=263) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVL
LCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSA
AITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPN
DERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSAL
PAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNR
QIAEIGASLIKHW
Ligand information
Ligand IDBJP
InChIInChI=1S/C17H18BNO5/c20-16(11-12-5-2-1-3-6-12)19-15(18(23)24)10-13-7-4-8-14(9-13)17(21)22/h1-9,15,23-24H,10-11H2,(H,19,20)(H,21,22)/t15-/m0/s1
InChIKeyZAHVYMBTUDWUAX-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0B(C(Cc1cccc(c1)C(=O)O)NC(=O)Cc2ccccc2)(O)O
CACTVS 3.341OB(O)[CH](Cc1cccc(c1)C(O)=O)NC(=O)Cc2ccccc2
ACDLabs 10.04O=C(O)c1cc(ccc1)CC(NC(=O)Cc2ccccc2)B(O)O
CACTVS 3.341OB(O)[C@H](Cc1cccc(c1)C(O)=O)NC(=O)Cc2ccccc2
OpenEye OEToolkits 1.5.0B([C@H](Cc1cccc(c1)C(=O)O)NC(=O)Cc2ccccc2)(O)O
FormulaC17 H18 B N O5
Name(1R)-2-PHENYLACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC ACID
ChEMBL
DrugBankDB07466
ZINCZINC000169748496
PDB chain1ero Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1ero Structure-based design guides the improved efficacy of deacylation transition state analogue inhibitors of TEM-1 beta-Lactamase(,).
Resolution2.1 Å
Binding residue
(original residue number in PDB)		M69 S70 K73 Y105 S130 N132 E166 N170 S235 G236 A237
Binding residue
(residue number reindexed from 1)		M44 S45 K48 Y80 S105 N107 E141 N145 S210 G211 A212
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.23,Ki=5.9nM
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 A237
Catalytic site (residue number reindexed from 1) S45 K48 S105 E141 K209 A212
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
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:1ero, PDBe:1ero, PDBj:1ero
PDBsum1ero
PubMed10820001
UniProtP62593|BLAT_ECOLX Beta-lactamase TEM (Gene Name=bla)

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