Structure of PDB 2a49 Chain A Binding Site BS01

Receptor Information
>2a49 Chain A (length=265) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADERFPMMSTFKVV
LCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAA
AITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWATELNEALPG
DARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVL
PAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQ
QIAGIGAALIEHWQR
Ligand information
Ligand IDTEM
InChIInChI=1S/C7H11NO3/c9-4-1-3-8-6-7(11)2-5-10/h1,3-5,7-8,11H,2,6H2/b3-1+/t7-/m1/s1
InChIKeyFXITUJNZFYVSNC-RCYFRSRISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C=O)C(CNC=CC=O)O
CACTVS 3.341O[C@@H](CN\C=C\C=O)CC=O
CACTVS 3.341O[CH](CNC=CC=O)CC=O
ACDLabs 10.04O=C\C=C\NCC(O)CC=O
OpenEye OEToolkits 1.5.0C(C=O)C(CN\C=C\C=O)O
FormulaC7 H11 N O3
NameN-(2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-TRANSPROPENYL)AMINE
ChEMBL
DrugBank
ZINCZINC000006292517
PDB chain2a49 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2a49 High Resolution Crystal Structures of the trans-Enamine Intermediates Formed by Sulbactam and Clavulanic Acid and E166A SHV-1 {beta}-Lactamase.
Resolution1.43 Å
Binding residue
(original residue number in PDB)		S70 N170 G236 A237
Binding residue
(residue number reindexed from 1)		S45 N145 G211 A212
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 A166 K234 A237
Catalytic site (residue number reindexed from 1) S45 K48 S105 A141 K209 A212
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2a49, PDBe:2a49, PDBj:2a49
PDBsum2a49
PubMed16055923
UniProtP0AD64|BLA1_KLEPN Beta-lactamase SHV-1 (Gene Name=bla)

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