Structure of PDB 6p84 Chain C Binding Site BS02

Receptor Information
>6p84 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 chain6p84 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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PDB6p84 Structural and Biological Basis of Small Molecule Inhibition ofEscherichia coliLpxD Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
Resolution1.7 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
Binding affinityPDBbind-CN: -logKd/Ki=4.81,Kd=15.6uM
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:6p84, PDBe:6p84, PDBj:6p84
PDBsum6p84
PubMed31402665
UniProtP21645|LPXD_ECOLI UDP-3-O-(3-hydroxymyristoyl)glucosamine N-acyltransferase (Gene Name=lpxD)

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