Structure of PDB 3g35 Chain B Binding Site BS01

Receptor Information
>3g35 Chain B (length=261) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAA
AAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAAL
QYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDP
RDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPT
SWTAGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVL
ASAARIIAEGL
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 B Residue 2 [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)		N104 Y105 S130 N132 P167 N170 T235 G236 S237 D240
Binding residue
(residue number reindexed from 1)		N77 Y78 S103 N105 P140 N143 T208 G209 S210 D212
Annotation score1
Binding affinityMOAD: 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) S43 K46 S103 E139 K207 S210
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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