Structure of PDB 6ooe Chain A Binding Site BS02

Receptor Information
>6ooe 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
AAAAVLKQSETQKQLLNQPVEIKHADLVNYNPIAEKHVNGTMTLAELSAA
ALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPG
DPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGL
PTSWTVGDKTGSGGYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRD
VLASAARIIAEGL
Ligand information
Ligand IDR6Z
InChIInChI=1S/C16H10F3N9O/c17-16(18,19)11-5-9(14-23-27-28-24-14)4-10(6-11)15(29)20-12-3-1-2-8(7-12)13-21-25-26-22-13/h1-7H,(H,20,29)(H,21,22,25,26)(H,23,24,27,28)
InChIKeyJWIBBWSLVMIVLC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)NC(=O)c2cc(cc(c2)C(F)(F)F)c3[nH]nnn3)c4[nH]nnn4
CACTVS 3.385FC(F)(F)c1cc(cc(c1)c2[nH]nnn2)C(=O)Nc3cccc(c3)c4[nH]nnn4
ACDLabs 12.01C(=O)(c1cc(C(F)(F)F)cc(c1)c2nnnn2)Nc3cccc(c3)c4nnnn4
FormulaC16 H10 F3 N9 O
Name3-(1H-tetrazol-5-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide
ChEMBL
DrugBank
ZINC
PDB chain6ooe 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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PDB6ooe An Empirical Study of Amide-Heteroarene pi-Stacking Interactions Using Reversible Inhibitors of a Bacterial Serine Hydrolase.
Resolution1.26 Å
Binding residue
(original residue number in PDB)		N104 Y105 S130 N132 P167 N170 T171 T235 G236 S237 G238 G240
Binding residue
(residue number reindexed from 1)		N79 Y80 S105 N107 P142 N145 T146 T210 G211 S212 G213 G214
Annotation score1
Binding affinityMOAD: Kd=0.292uM
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
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:6ooe, PDBe:6ooe, PDBj:6ooe
PDBsum6ooe
PubMed32774871
UniProtI7AP60

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