Structure of PDB 6p9t Chain A Binding Site BS02

Receptor Information
>6p9t 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 IDO5D
InChIInChI=1S/C22H24ClN5O3/c1-13-8-18(25-11-17(13)24)19-10-20(27-26-19)22(29)28-6-7-31-12-14(28)9-15-16(23)4-3-5-21(15)30-2/h3-5,8,10-11,14H,6-7,9,12,24H2,1-2H3,(H,26,27)/t14-/m1/s1
InChIKeyZAPLCZOOCDRDCZ-CQSZACIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(ncc1N)c2cc([nH]n2)C(=O)N3CCOCC3Cc4c(cccc4Cl)OC
OpenEye OEToolkits 2.0.7Cc1cc(ncc1N)c2cc([nH]n2)C(=O)N3CCOC[C@H]3Cc4c(cccc4Cl)OC
CACTVS 3.385COc1cccc(Cl)c1C[CH]2COCCN2C(=O)c3[nH]nc(c3)c4cc(C)c(N)cn4
CACTVS 3.385COc1cccc(Cl)c1C[C@@H]2COCCN2C(=O)c3[nH]nc(c3)c4cc(C)c(N)cn4
ACDLabs 12.01c1(nnc(c1)c2cc(c(cn2)N)C)C(N4CCOCC4Cc3c(cccc3OC)Cl)=O
FormulaC22 H24 Cl N5 O3
Name[3-(5-amino-4-methylpyridin-2-yl)-1H-pyrazol-5-yl]{(3R)-3-[(2-chloro-6-methoxyphenyl)methyl]morpholin-4-yl}methanone
ChEMBLCHEMBL5203563
DrugBank
ZINC
PDB chain6p9t Chain A Residue 307 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6p9t Two Distinct Mechanisms of Inhibition of LpxA Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		H160 H191
Binding residue
(residue number reindexed from 1)		H160 H191
Annotation score1
Binding affinityMOAD: ic50=0.6uM
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:6p9t, PDBe:6p9t, PDBj:6p9t
PDBsum6p9t
PubMed32064871
UniProtP0A722|LPXA_ECOLI Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase (Gene Name=lpxA)

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