Structure of PDB 6p85 Chain C Binding Site BS02

Receptor Information
>6p85 Chain C (length=337) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSIRLADLAQQLDAELHGDGDIVITGVASMQSAQTGHITFMVNPKYREHL
GLCQASAVVMTQDDLPFAKSAALVVKNPYLTYARMAQILDTTPQPAQNIA
PSAVIDATAKLGNNVSIGANAVIESGVELGDNVIIGAGCFVGKNSKIGAG
SRLWANVTIYHEIQIGQNCLIQSGTVVGADGFGYANDRGNWVKIPQIGRV
IIGDRVEIGACTTIDRGALDDTIIGNGVIIDNQCQIAHNVVIGDNTAVAG
GVIMAGSLKIGRYCMIGGASVINGHMEICDKVTVTGMGMVMRPITEPGVY
SSGIPLQPNKVWRKTAALVMNIDDMSKRLKSLERKVN
Ligand information
Ligand IDO3V
InChIInChI=1S/C22H19N3O2S/c1-22(2)11-14-17(15(26)12-22)18(16-9-6-10-28-16)19-20(23-14)24-25(21(19)27)13-7-4-3-5-8-13/h3-10,27H,11-12H2,1-2H3
InChIKeyUAVKPYTVCWRHPL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c31nc5c(c(c1c(n(c2ccccc2)n3)O)c4cccs4)C(CC(C)(C5)C)=O
OpenEye OEToolkits 2.0.7CC1(Cc2c(c(c3c(n2)nn(c3O)c4ccccc4)c5cccs5)C(=O)C1)C
CACTVS 3.385CC1(C)CC(=O)c2c(C1)nc3nn(c(O)c3c2c4sccc4)c5ccccc5
FormulaC22 H19 N3 O2 S
Name3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one
ChEMBL
DrugBank
ZINC
PDB chain6p85 Chain C Residue 501 [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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PDB6p85 Structural and Biological Basis of Small Molecule Inhibition ofEscherichia coliLpxD Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A250 M266 I267 G268 G269
Binding residue
(residue number reindexed from 1)		A249 M265 I266 G267 G268
Annotation score1
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6p85, PDBe:6p85, PDBj:6p85
PDBsum6p85
PubMed31402665
UniProtP21645|LPXD_ECOLI UDP-3-O-(3-hydroxymyristoyl)glucosamine N-acyltransferase (Gene Name=lpxD)

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