Structure of PDB 3g34 Chain A Binding Site BS01

Receptor Information
>3g34 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 ID1CE
InChIInChI=1S/C12H12N6OS/c19-12-10-7-3-1-2-4-8(7)20-11(10)13-6-18(12)5-9-14-16-17-15-9/h6H,1-5H2,(H,14,15,16,17)
InChIKeyQSBQXAOOVSQABJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=C1N(Cc2[nH]nnn2)C=Nc3sc4CCCCc4c13
ACDLabs 10.04O=C1c3c4c(sc3N=CN1Cc2nnnn2)CCCC4
OpenEye OEToolkits 1.5.0C1CCc2c(c3c(s2)N=CN(C3=O)Cc4[nH]nnn4)C1
FormulaC12 H12 N6 O S
Name3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
ChEMBLCHEMBL1213446
DrugBankDB06889
ZINCZINC000004511491
PDB chain3g34 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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PDB3g34 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 S274
Binding residue
(residue number reindexed from 1)		Y79 S104 T209 G210 S211 S246
Annotation score1
Binding affinityMOAD: Ki=1.1mM
PDBbind-CN: -logKd/Ki=2.96,Ki=1.1mM
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:3g34, PDBe:3g34, PDBj:3g34
PDBsum3g34
PubMed19305397
UniProtQ9L5C8

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