Structure of PDB 3g32 Chain A Binding Site BS01

Receptor Information
>3g32 Chain A (length=262) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMA
AAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAA
LQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGD
PRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLP
TSWTAGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDV
LASAARIIAEGL
Ligand information
Ligand ID3G3
InChIInChI=1S/C11H9N5O2/c17-10-7-3-1-2-4-8(7)11(18)16(10)6-5-9-12-14-15-13-9/h1-4H,5-6H2,(H,12,13,14,15)
InChIKeyDEOJDUHRJBKATO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=C1N(CCc2[nH]nnn2)C(=O)c3ccccc13
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=O)N(C2=O)CCc3[nH]nnn3
ACDLabs 10.04O=C1N(C(=O)c2ccccc12)CCc3nnnn3
FormulaC11 H9 N5 O2
Name2-[2-(1H-tetrazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione
ChEMBLCHEMBL1213406
DrugBankDB07055
ZINCZINC000004206703
PDB chain3g32 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3g32 Molecular docking and ligand specificity in fragment-based inhibitor discovery
Resolution1.31 Å
Binding residue
(original residue number in PDB)		Y105 S130 T235 G236 S237
Binding residue
(residue number reindexed from 1)		Y79 S104 T209 G210 S211
Annotation score1
Binding affinityMOAD: Ki=0.194mM
PDBbind-CN: -logKd/Ki=3.71,Ki=0.194mM
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 S237
Catalytic site (residue number reindexed from 1) S44 K47 S104 E140 K208 S211
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:3g32, PDBe:3g32, PDBj:3g32
PDBsum3g32
PubMed19305397
UniProtQ9L5C8

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