Structure of PDB 4ua7 Chain B Binding Site BS01

Receptor Information
>4ua7 Chain B (length=260) 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
WTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLA
SAARIIAEGL
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 chain4ua7 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ua7 Ligand-Induced Proton Transfer and Low-Barrier Hydrogen Bond Revealed by X-ray Crystallography.
Resolution0.89 Å
Binding residue
(original residue number in PDB)		N104 Y105 S130 N132 P167 N170 T171 T235 G236 S237 G238 D240
Binding residue
(residue number reindexed from 1)		N76 Y77 S102 N104 P139 N142 T143 T207 G208 S209 G210 D211
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4ua7, PDBe:4ua7, PDBj:4ua7
PDBsum4ua7
PubMed26057252
UniProtH6UQI0

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