Structure of PDB 6ook Chain A Binding Site BS01

Receptor Information
>6ook 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 IDMZV
InChIInChI=1S/C20H13F3N6O/c21-20(22,23)15-9-13(17-6-1-2-7-24-17)8-14(10-15)19(30)25-16-5-3-4-12(11-16)18-26-28-29-27-18/h1-11H,(H,25,30)(H,26,27,28,29)
InChIKeyAFOAIUFQFZTYOF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c3(cc(cc(C(Nc2cc(c1nnnn1)ccc2)=O)c3)C(F)(F)F)c4ncccc4
CACTVS 3.385FC(F)(F)c1cc(cc(c1)c2ccccn2)C(=O)Nc3cccc(c3)c4[nH]nnn4
OpenEye OEToolkits 2.0.7c1ccnc(c1)c2cc(cc(c2)C(F)(F)F)C(=O)Nc3cccc(c3)c4[nH]nnn4
FormulaC20 H13 F3 N6 O
Name3-(pyridin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide
ChEMBL
DrugBank
ZINC
PDB chain6ook 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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PDB6ook 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 T216 S274 R276
Binding residue
(residue number reindexed from 1)
N79 Y80 T191 S247 R249
Annotation score1
Binding affinityMOAD: Kd=8.14uM
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:6ook, PDBe:6ook, PDBj:6ook
PDBsum6ook
PubMed32774871
UniProtQ9L5C7

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