Structure of PDB 6p9q Chain A Binding Site BS02

Receptor Information
>6p9q 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 IDO5P
InChIInChI=1S/C21H22N4O2/c1-15-7-8-22-18(11-15)19-13-20(24-23-19)21(26)25-9-10-27-14-17(25)12-16-5-3-2-4-6-16/h2-8,11,13,17H,9-10,12,14H2,1H3,(H,23,24)/t17-/m1/s1
InChIKeyMZWBXVWTKIKBTJ-QGZVFWFLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccnc(c1)c2cc(n[nH]2)C(=O)N3CCOCC3Cc4ccccc4
CACTVS 3.385Cc1ccnc(c1)c2[nH]nc(c2)C(=O)N3CCOC[C@H]3Cc4ccccc4
ACDLabs 12.01c4(cc(c3cc(C(N2CCOCC2Cc1ccccc1)=O)nn3)ncc4)C
CACTVS 3.385Cc1ccnc(c1)c2[nH]nc(c2)C(=O)N3CCOC[CH]3Cc4ccccc4
OpenEye OEToolkits 2.0.7Cc1ccnc(c1)c2cc(n[nH]2)C(=O)N3CCOC[C@H]3Cc4ccccc4
FormulaC21 H22 N4 O2
Name[(3R)-3-benzylmorpholin-4-yl][5-(4-methylpyridin-2-yl)-1H-pyrazol-3-yl]methanone
ChEMBLCHEMBL5208865
DrugBank
ZINC
PDB chain6p9q 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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PDB6p9q 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: Kd=110uM
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:6p9q, PDBe:6p9q, PDBj:6p9q
PDBsum6p9q
PubMed32064871
UniProtP0A722|LPXA_ECOLI Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase (Gene Name=lpxA)

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