Structure of PDB 6p9s Chain A Binding Site BS02

Receptor Information
>6p9s Chain A (length=263) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIDKSAFVHPTAIVEEGASIGANAHIGPFCIVGPHVEIGEGTVLKSHVVV
NGHTKIGRDNEIYQFASIGEVNQDLKYAGEPTRVEIGDRNRIRESVTIHR
GTVQGGGLTKVGSDNLLMINAHIAHDCTVGNRCILANNATLAGHVSVDDF
AIIGGMTAVHQFCIIGAHVMVGGCSGVAQDVPPYVIAQGNHATPFGVNIE
GLKRRGFSREAITAIRNAYKLIYRSGKTLDEVKPEIAELAETYPEVKAFT
DFFARSTRGLIRH
Ligand information
Ligand IDO5G
InChIInChI=1S/C22H24N4O3/c1-15-7-8-23-18(11-15)19-13-20(25-24-19)22(27)26-9-10-29-14-17(26)12-16-5-3-4-6-21(16)28-2/h3-8,11,13,17H,9-10,12,14H2,1-2H3,(H,24,25)/t17-/m1/s1
InChIKeyFTBXWZMCYGGBTG-QGZVFWFLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccnc(c1)c2cc([nH]n2)C(=O)N3CCOC[C@H]3Cc4ccccc4OC
ACDLabs 12.01c3(C(N2CCOCC2Cc1ccccc1OC)=O)cc(nn3)c4cc(ccn4)C
CACTVS 3.385COc1ccccc1C[CH]2COCCN2C(=O)c3[nH]nc(c3)c4cc(C)ccn4
OpenEye OEToolkits 2.0.7Cc1ccnc(c1)c2cc([nH]n2)C(=O)N3CCOCC3Cc4ccccc4OC
CACTVS 3.385COc1ccccc1C[C@@H]2COCCN2C(=O)c3[nH]nc(c3)c4cc(C)ccn4
FormulaC22 H24 N4 O3
Name{(3R)-3-[(2-methoxyphenyl)methyl]morpholin-4-yl}[3-(4-methylpyridin-2-yl)-1H-pyrazol-5-yl]methanone
ChEMBL
DrugBank
ZINC
PDB chain6p9s Chain A Residue 307 [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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PDB6p9s Two Distinct Mechanisms of Inhibition of LpxA Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		H160 H191
Binding residue
(residue number reindexed from 1)		H160 H191
Annotation score1
Binding affinityMOAD: ic50=11uM
Enzymatic activity
Catalytic site (original residue number in PDB) H125 D126 G143
Catalytic site (residue number reindexed from 1) H125 D126 G143
Enzyme Commision number 2.3.1.129: acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase.
Gene Ontology
Molecular Function
GO:0008780 acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-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
Biological Process
GO:0008610 lipid biosynthetic process
GO:0009245 lipid A biosynthetic process
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:6p9s, PDBe:6p9s, PDBj:6p9s
PDBsum6p9s
PubMed32064871
UniProtP0A722|LPXA_ECOLI Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase (Gene Name=lpxA)

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