Structure of PDB 6bu3 Chain A Binding Site BS01

Receptor Information
>6bu3 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
AAAVLKQSETQKQLLNQPVEIKHADLVNYNPIAEKHVNGTMTLAELSAAA
LQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGD
PRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLP
TSWTVGDKTGSGGYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDV
LASAARIIAEGL
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 chain6bu3 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6bu3 Antibacterial Spectrum of a Tetrazole-Based Reversible Inhibitor of Serine beta-Lactamases.
Resolution1.15 Å
Binding residue
(original residue number in PDB)		N104 Y105 S130 N132 P167 N170 T171 T235 G236 S237 G238
Binding residue
(residue number reindexed from 1)		N78 Y79 S104 N106 P141 N144 T145 T209 G210 S211 G212
Annotation score1
Binding affinityMOAD: Ki=0.28uM
PDBbind-CN: -logKd/Ki=6.55,Ki=0.28uM
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:6bu3, PDBe:6bu3, PDBj:6bu3
PDBsum6bu3
PubMed29844038
UniProtB5LY47

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