Structure of PDB 6ook Chain A Binding Site BS01
Receptor Information
>6ook Chain A (length=263) Species:
562
(Escherichia coli) [
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PTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVM
AAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAA
ALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPG
DPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGL
PTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRD
VLASAARIIAEGL
Ligand information
Ligand ID
MZV
InChI
InChI=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)
InChIKey
AFOAIUFQFZTYOF-UHFFFAOYSA-N
SMILES
Software
SMILES
ACDLabs 12.01
c3(cc(cc(C(Nc2cc(c1nnnn1)ccc2)=O)c3)C(F)(F)F)c4ncccc4
CACTVS 3.385
FC(F)(F)c1cc(cc(c1)c2ccccn2)C(=O)Nc3cccc(c3)c4[nH]nnn4
OpenEye OEToolkits 2.0.7
c1ccnc(c1)c2cc(cc(c2)C(F)(F)F)C(=O)Nc3cccc(c3)c4[nH]nnn4
Formula
C20 H13 F3 N6 O
Name
3-(pyridin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide
ChEMBL
DrugBank
ZINC
PDB chain
6ook Chain A Residue 301 [
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Receptor-Ligand Complex Structure
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PDB
6ook
An Empirical Study of Amide-Heteroarene pi-Stacking Interactions Using Reversible Inhibitors of a Bacterial Serine Hydrolase.
Resolution
1.4 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 score
1
Binding affinity
MOAD
: 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
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Biological Process
External links
PDB
RCSB:6ook
,
PDBe:6ook
,
PDBj:6ook
PDBsum
6ook
PubMed
32774871
UniProt
Q9L5C7
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