Structure of PDB 3g30 Chain A Binding Site BS01

Receptor Information
>3g30 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 IDG30
InChIInChI=1S/C11H9F2NO3/c12-5-1-2-8(13)9(3-5)14-10(15)6-4-7(6)11(16)17/h1-3,6-7H,4H2,(H,14,15)(H,16,17)/t6-,7+/m1/s1
InChIKeyQTWGHTBKFVANGX-RQJHMYQMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1F)NC(=O)C2CC2C(=O)O)F
CACTVS 3.341OC(=O)[C@H]1C[C@H]1C(=O)Nc2cc(F)ccc2F
ACDLabs 10.04O=C(Nc1cc(F)ccc1F)C2C(C(=O)O)C2
CACTVS 3.341OC(=O)[CH]1C[CH]1C(=O)Nc2cc(F)ccc2F
OpenEye OEToolkits 1.5.0c1cc(c(cc1F)NC(=O)[C@@H]2C[C@@H]2C(=O)O)F
FormulaC11 H9 F2 N O3
Name(1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropanecarboxylic acid
ChEMBLCHEMBL1213403
DrugBankDB07808
ZINCZINC000004105014
PDB chain3g30 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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PDB3g30 Molecular docking and ligand specificity in fragment-based inhibitor discovery
Resolution1.8 Å
Binding residue
(original residue number in PDB)		S70 S130 N132 N170 S237 G238 D240
Binding residue
(residue number reindexed from 1)		S44 S104 N106 N144 S211 G212 D213
Annotation score1
Binding affinityMOAD: Ki=3.1mM
PDBbind-CN: -logKd/Ki=2.51,Ki=3.1mM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3g30, PDBe:3g30, PDBj:3g30
PDBsum3g30
PubMed19305397
UniProtQ9L5C8

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