Structure of PDB 6p83 Chain A Binding Site BS01

Receptor Information
>6p83 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 IDO3Y
InChIInChI=1S/C24H20ClN3O2/c1-24(2)12-17-20(18(29)13-24)19(15-10-6-7-11-16(15)25)21-22(26-17)27-28(23(21)30)14-8-4-3-5-9-14/h3-11,30H,12-13H2,1-2H3
InChIKeyRZRIAROHONSNNR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(Cc2c(c(c3c(n2)nn(c3O)c4ccccc4)c5ccccc5Cl)C(=O)C1)C
ACDLabs 12.01c24nc1CC(C)(C)CC(c1c(c2c(n(c3ccccc3)n4)O)c5c(Cl)cccc5)=O
CACTVS 3.385CC1(C)CC(=O)c2c(C1)nc3nn(c(O)c3c2c4ccccc4Cl)c5ccccc5
FormulaC24 H20 Cl N3 O2
Name4-(2-chlorophenyl)-3-hydroxy-7,7-dimethyl-2-phenyl-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one
ChEMBL
DrugBank
ZINC
PDB chain6p83 Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6p83 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 V285
Binding residue
(residue number reindexed from 1)		A248 M264 I265 G266 G267 V283
Annotation score1
Binding affinityMOAD: Kd=0.08uM
PDBbind-CN: -logKd/Ki=7.10,Kd=0.08uM
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:6p83, PDBe:6p83, PDBj:6p83
PDBsum6p83
PubMed31402665
UniProtP21645|LPXD_ECOLI UDP-3-O-(3-hydroxymyristoyl)glucosamine N-acyltransferase (Gene Name=lpxD)

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