Structure of PDB 6ooj Chain A Binding Site BS02

Receptor Information
>6ooj 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
PTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRD
VLASAARIIAEGL
Ligand information
Ligand IDJ1X
InChIInChI=1S/C18H12F3N7O/c19-18(20,21)13-7-12(9-15(10-13)28-6-2-5-22-28)17(29)23-14-4-1-3-11(8-14)16-24-26-27-25-16/h1-10H,(H,23,29)(H,24,25,26,27)
InChIKeyZMYXPNSTNVZUGF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385FC(F)(F)c1cc(cc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3)n4cccn4
ACDLabs 12.01C(=O)(c1cc(C(F)(F)F)cc(c1)n2cccn2)Nc3cccc(c3)c4nnnn4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)NC(=O)c2cc(cc(c2)n3cccn3)C(F)(F)F)c4[nH]nnn4
FormulaC18 H12 F3 N7 O
Name3-(1H-pyrazol-1-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide
ChEMBL
DrugBank
ZINC
PDB chain6ooj 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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PDB6ooj An Empirical Study of Amide-Heteroarene pi-Stacking Interactions Using Reversible Inhibitors of a Bacterial Serine Hydrolase.
Resolution1.4 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)		N79 Y80 S105 N107 P142 N145 T146 T210 G211 S212 G213 D214
Annotation score1
Binding affinityMOAD: Kd=19.4uM
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 S237
Catalytic site (residue number reindexed from 1) S45 K48 S105 E141 K209 S212
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:6ooj, PDBe:6ooj, PDBj:6ooj
PDBsum6ooj
PubMed32774871
UniProtQ9L5C7

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