Structure of PDB 6bt6 Chain A Binding Site BS02

Receptor Information
>6bt6 Chain A (length=263) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVM
AAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAA
ALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPG
DPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGL
PTSWTVGDKTGAGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRD
VLASAARIIAEGL
Ligand information
Ligand ID3GK
InChIInChI=1S/C16H10F3N7O/c17-16(18,19)9-5-11(13-12(6-9)20-7-21-13)15(27)22-10-3-1-2-8(4-10)14-23-25-26-24-14/h1-7H,(H,20,21)(H,22,27)(H,23,24,25,26)
InChIKeyMQJFWUUNKXRFOL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1cc(c2ncnc2c1)C(=O)Nc3cccc(c3)c4nnnn4
CACTVS 3.385FC(F)(F)c1cc2[nH]cnc2c(c1)C(=O)Nc3cccc(c3)c4n[nH]nn4
OpenEye OEToolkits 1.9.2c1cc(cc(c1)NC(=O)c2cc(cc3c2nc[nH]3)C(F)(F)F)c4n[nH]nn4
FormulaC16 H10 F3 N7 O
NameN-[3-(2H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole-4-carboxamide
ChEMBLCHEMBL2031559
DrugBank
ZINCZINC000084654073
PDB chain6bt6 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6bt6 Antibacterial Spectrum of a Tetrazole-Based Reversible Inhibitor of Serine beta-Lactamases.
Resolution1.05 Å
Binding residue
(original residue number in PDB)		N104 Y105 A237
Binding residue
(residue number reindexed from 1)		N79 Y80 A212
Annotation score1
Binding affinityMOAD: Ki=1.23uM
PDBbind-CN: -logKd/Ki=5.91,Ki=1.23uM
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 A237
Catalytic site (residue number reindexed from 1) S45 K48 S105 E141 K209 A212
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
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:6bt6, PDBe:6bt6, PDBj:6bt6
PDBsum6bt6
PubMed29844038
UniProtQ9L5C7

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