Structure of PDB 1erq Chain A Binding Site BS01

Receptor Information
>1erq 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 IDBJH
InChIInChI=1S/C11H14BNO6/c1-6(14)13-9(12(18)19)5-7-3-2-4-8(10(7)15)11(16)17/h2-4,9,15,18-19H,5H2,1H3,(H,13,14)(H,16,17)/t9-/m0/s1
InChIKeyMSRKDROGGGBNIX-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N[CH](Cc1cccc(C(O)=O)c1O)B(O)O
OpenEye OEToolkits 1.5.0B(C(Cc1cccc(c1O)C(=O)O)NC(=O)C)(O)O
ACDLabs 10.04O=C(O)c1cccc(c1O)CC(B(O)O)NC(=O)C
OpenEye OEToolkits 1.5.0B([C@H](Cc1cccc(c1O)C(=O)O)NC(=O)C)(O)O
CACTVS 3.341CC(=O)N[C@@H](Cc1cccc(C(O)=O)c1O)B(O)O
FormulaC11 H14 B N O6
Name1(R)-1-ACETAMIDO-2-(3-CARBOXY-2-HYDROXYPHENYL)ETHYL BORONIC ACID
ChEMBL
DrugBankDB07464
ZINCZINC000169748495
PDB chain1erq 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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PDB1erq Structure-based design guides the improved efficacy of deacylation transition state analogue inhibitors of TEM-1 beta-Lactamase(,).
Resolution1.9 Å
Binding residue
(original residue number in PDB)		M69 S70 K73 Y105 S130 N132 E166 N170 S235 G236 A237 R243
Binding residue
(residue number reindexed from 1)		M44 S45 K48 Y80 S105 N107 E141 N145 S210 G211 A212 R218
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.89,Ki=13nM
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:1erq, PDBe:1erq, PDBj:1erq
PDBsum1erq
PubMed10820001
UniProtP62593|BLAT_ECOLX Beta-lactamase TEM (Gene Name=bla)

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