Structure of PDB 7t5x Chain E Binding Site BS01

Receptor Information
>7t5x 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 IDF4L
InChIInChI=1S/C17H21N7O3/c1-17(2,3)27-16(26)19-13(14(25)20-15-21-23-24-22-15)8-10-9-18-12-7-5-4-6-11(10)12/h4-7,9,13,18H,8H2,1-3H3,(H,19,26)(H2,20,21,22,23,24,25)/t13-/m1/s1
InChIKeyOGAGNLWYSIOVOG-CYBMUJFWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc3[nH]nnn3
CACTVS 3.385CC(C)(C)OC(=O)N[CH](Cc1c[nH]c2ccccc12)C(=O)Nc3[nH]nnn3
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)Nc3[nH]nnn3
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2c1cccc2)C(=O)Nc3[nH]nnn3
ACDLabs 12.01O=C(Nc1nnn[NH]1)C(Cc1c[NH]c2ccccc21)NC(=O)OC(C)(C)C
FormulaC17 H21 N7 O3
NameNalpha-(tert-butoxycarbonyl)-N-1H-tetrazol-5-yl-D-tryptophanamide
ChEMBL
DrugBank
ZINC
PDB chain7t5x Chain E Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7t5x Structure-Based Ligand Design Targeting Pseudomonas aeruginosa LpxA in Lipid A Biosynthesis.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		M114 V132 S150 G151 F166 M169
Binding residue
(residue number reindexed from 1)		M113 V131 S149 G150 F165 M168
Annotation score1
Enzymatic activity
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:7t5x, PDBe:7t5x, PDBj:7t5x
PDBsum7t5x
PubMed35653508
UniProtA6V1E4|LPXA_PSEA7 Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase (Gene Name=lpxA)

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