Structure of PDB 6p85 Chain A Binding Site BS01

Receptor Information
>6p85 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 IDO4V
InChIInChI=1S/C17H18N4O3S/c1-3-24-15-7-5-4-6-14(15)21-16(18)17(19-20-21)25(22,23)13-10-8-12(2)9-11-13/h4-11H,3,18H2,1-2H3
InChIKeyIDPPLGOKMUUTFP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c2(c(n(c1c(cccc1)OCC)nn2)N)S(c3ccc(cc3)C)(=O)=O
CACTVS 3.385CCOc1ccccc1n2nnc(c2N)[S](=O)(=O)c3ccc(C)cc3
OpenEye OEToolkits 2.0.7CCOc1ccccc1n2c(c(nn2)S(=O)(=O)c3ccc(cc3)C)N
FormulaC17 H18 N4 O3 S
Name1-(2-ethoxyphenyl)-4-[(4-methylphenyl)sulfonyl]-1H-1,2,3-triazol-5-amine
ChEMBLCHEMBL1530729
DrugBank
ZINCZINC000006817538
PDB chain6p85 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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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 G268 G269 G287
Binding residue
(residue number reindexed from 1)		A248 G266 G267 G285
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.99,Kd=10.3uM
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: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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