Structure of PDB 8qk9 Chain A Binding Site BS03

Receptor Information
>8qk9 Chain A (length=230) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATLFIADLHLCVEEPAITAGFLRFLAEEARKADALYILGDLFEAWIGDDD
PNPLHRQMAAAIKAVSDSGVPCYFIHGNRDFLLGKRFARESGMTLLPEEK
VLELYGRRVLIMHGDTLCTDDAGYQAFRAKVHKPWLQMLFLALPLFVRKR
IAARMRANSAIMDVNQNAVVSAMEKHQVQWLIHGHTHRPAVHELIANQQP
AFRVVLGAWHTEGSMVKVTADDVELIHFPF
Ligand information
Ligand IDVQ9
InChIInChI=1S/C26H27F3N4O5S2/c1-31(39(2,35)36)24-9-4-3-8-23(24)25(34)30-20-10-12-22(13-11-20)40(37,38)33-16-14-32(15-17-33)21-7-5-6-19(18-21)26(27,28)29/h3-13,18H,14-17H2,1-2H3,(H,30,34)
InChIKeyJURGWQSEARSCQN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(c1ccccc1C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCN(CC3)c4cccc(c4)C(F)(F)F)S(=O)(=O)C
CACTVS 3.385CN(c1ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCN(CC3)c4cccc(c4)C(F)(F)F)[S](C)(=O)=O
FormulaC26 H27 F3 N4 O5 S2
Name2-[methyl(methylsulfonyl)amino]-~{N}-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain8qk9 Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8qk9 Antibiotic class with potent in vivo activity targeting lipopolysaccharide synthesis in Gram-negative bacteria.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A45 W46 N79 R80 L83 Y125 F128 V132 L137 Q138 F141 M156 R157 S160
Binding residue
(residue number reindexed from 1)		A44 W45 N78 R79 L82 Y124 F127 V131 L136 Q137 F140 M155 R156 S159
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.54: UDP-2,3-diacylglucosamine diphosphatase.
Gene Ontology
Molecular Function
GO:0008758 UDP-2,3-diacylglucosamine hydrolase activity
GO:0016462 pyrophosphatase activity
GO:0016787 hydrolase activity
GO:0030145 manganese ion binding
GO:0046872 metal ion binding
Biological Process
GO:0009245 lipid A biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0019897 extrinsic component of plasma membrane

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8qk9, PDBe:8qk9, PDBj:8qk9
PDBsum8qk9
PubMed38579010
UniProtA0A066QL39

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