Structure of PDB 6p89 Chain A Binding Site BS01

Receptor Information
>6p89 Chain A (length=335) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIRLADLAQQLDAELHGDGDIVITGVASMQSAQTGHITFMVNPKYREHLG
LCQASAVVMTQDDLPFAKSAALVVKNPYLTYARMAQILDTTPQPAQNIAP
SAVIDATAKLGNNVSIGANAVIESGVELGDNVIIGAGCFVGKNSKIGAGS
RLWANVTIYHEIQIGQNCLIQSGTVVGADGFGYANDRGNWVKIPQIGRVI
IGDRVEIGACTTIDRGALDDTIIGNGVIIDNQCQIAHNVVIGDNTAVAGG
VIMAGSLKIGRYCMIGGASVINGHMEICDKVTVTGMGMVMRPITEPGVYS
SGIPLQPNKVWRKTAALVMNIDDMSKRLKSLERKV
Ligand information
Ligand IDO4A
InChIInChI=1S/C21H19N3O4/c1-13-2-4-17-16(8-13)21-14(12-28-17)10-22-24(21)11-20(25)23-15-3-5-18-19(9-15)27-7-6-26-18/h2-5,8-10H,6-7,11-12H2,1H3,(H,23,25)
InChIKeyYHHIKABCYPQVLY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc2OCc3cnn(CC(=O)Nc4ccc5OCCOc5c4)c3c2c1
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)-c3c(cnn3CC(=O)Nc4ccc5c(c4)OCCO5)CO2
ACDLabs 12.01c32c1cc(C)ccc1OCc2cnn3CC(Nc5cc4OCCOc4cc5)=O
FormulaC21 H19 N3 O4
NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(8-methyl[1]benzopyrano[4,3-c]pyrazol-1(4H)-yl)acetamide
ChEMBL
DrugBank
ZINCZINC000006805865
PDB chain6p89 Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6p89 Structural and Biological Basis of Small Molecule Inhibition ofEscherichia coliLpxD Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		M266 I267 G268 T286 G287
Binding residue
(residue number reindexed from 1)		M264 I265 G266 T284 G285
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.01,Kd=9.77uM
Enzymatic activity
Enzyme Commision number 2.3.1.191: UDP-3-O-(3-hydroxymyristoyl)glucosamine N-acyltransferase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0016410 N-acyltransferase activity
GO:0016740 transferase activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0042802 identical protein binding
GO:0103118 UDP-3-O-(R-3-hydroxymyristoyl)-glucosamine N-acyltransferase activity
Biological Process
GO:0009245 lipid A biosynthetic process
GO:0046677 response to antibiotic
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6p89, PDBe:6p89, PDBj:6p89
PDBsum6p89
PubMed31402665
UniProtP21645|LPXD_ECOLI UDP-3-O-(3-hydroxymyristoyl)glucosamine N-acyltransferase (Gene Name=lpxD)

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