Structure of PDB 3g35 Chain A Binding Site BS02

Receptor Information
>3g35 Chain A (length=259) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAA
AVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQ
YSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPR
DTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTS
WTAGDKTGSGDYGTTNDIAVIWPGRAPLVLVTYFTQPQQNAESRRDVLAS
AARIIAEGL
Ligand information
Ligand IDF13
InChIInChI=1S/C14H10FN5O/c15-11-5-1-4-10(7-11)14(21)16-12-6-2-3-9(8-12)13-17-19-20-18-13/h1-8H,(H,16,21)(H,17,18,19,20)
InChIKeyGAKOBKPDJJGRIL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Fc1cccc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3
ACDLabs 10.04Fc1cccc(c1)C(=O)Nc2cccc(c2)c3nnnn3
OpenEye OEToolkits 1.5.0c1cc(cc(c1)NC(=O)c2cccc(c2)F)c3[nH]nnn3
FormulaC14 H10 F N5 O
Name3-fluoro-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide
ChEMBLCHEMBL1213447
DrugBankDB07729
ZINCZINC000006742509
PDB chain3g35 Chain A Residue 3 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3g35 Molecular docking and ligand specificity in fragment-based inhibitor discovery
Resolution1.41 Å
Binding residue
(original residue number in PDB)		K82 L142 G147 A154
Binding residue
(residue number reindexed from 1)		K54 L114 G119 A126
Annotation score1
Binding affinityMOAD: Ki=0.021mM
PDBbind-CN: -logKd/Ki=4.68,Ki=0.021mM
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 S237
Catalytic site (residue number reindexed from 1) S42 K45 S102 E138 K206 S209
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:3g35, PDBe:3g35, PDBj:3g35
PDBsum3g35
PubMed19305397
UniProtQ9L5C8

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