Structure of PDB 6ueg Chain E Binding Site BS01

Receptor Information
>6ueg Chain E (length=257) Species: 381754 (Pseudomonas aeruginosa PA7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTK
IGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQD
RAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSG
YTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRR
GFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQS
ATRGITR
Ligand information
Ligand IDQ5G
InChIInChI=1S/C14H16N2O5S/c15-14(20)11-7-16(9-3-1-2-4-10(9)21-11)12(17)8-22-6-5-13(18)19/h1-4,11H,5-8H2,(H2,15,20)(H,18,19)/t11-/m1/s1
InChIKeySDNYVGUVTOZEQL-LLVKDONJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)N(CC(O2)C(=O)N)C(=O)CSCCC(=O)O
ACDLabs 12.01C(=O)(O)CCSCC(N2c1c(cccc1)OC(C2)C(N)=O)=O
CACTVS 3.385NC(=O)[CH]1CN(C(=O)CSCCC(O)=O)c2ccccc2O1
CACTVS 3.385NC(=O)[C@H]1CN(C(=O)CSCCC(O)=O)c2ccccc2O1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)N(C[C@@H](O2)C(=O)N)C(=O)CSCCC(=O)O
FormulaC14 H16 N2 O5 S
Name3-({2-[(2R)-2-carbamoyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-oxoethyl}sulfanyl)propanoic acid
ChEMBL
DrugBank
ZINCZINC000025105584
PDB chain6ueg Chain D Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ueg Discovery of dual-activity small-molecule ligands of Pseudomonas aeruginosa LpxA and LpxD using SPR and X-ray crystallography.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V132 N133 M169
Binding residue
(residue number reindexed from 1)		V131 N132 M168
Annotation score1
Binding affinityMOAD: Kd=19.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) H121 D122 G139
Catalytic site (residue number reindexed from 1) H120 D121 G138
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
Biological Process
GO:0008610 lipid biosynthetic process
GO:0009245 lipid A biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6ueg, PDBe:6ueg, PDBj:6ueg
PDBsum6ueg
PubMed31664082
UniProtA6V1E4|LPXA_PSEA7 Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase (Gene Name=lpxA)

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