Structure of PDB 7t5s Chain D Binding Site BS01

Receptor Information
>7t5s Chain D (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 IDF3R
InChIInChI=1S/C12H20N6O2/c1-8(11(20)14-12-15-17-18-16-12)13-10(19)7-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,13,19)(H2,14,15,16,17,18,20)/t8-/m0/s1
InChIKeyBNGVCLIJCHQJSI-QMMMGPOBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](NC(=O)CC1CCCCC1)C(=O)Nc2[nH]nnn2
OpenEye OEToolkits 2.0.7CC(C(=O)Nc1[nH]nnn1)NC(=O)CC2CCCCC2
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)Nc1[nH]nnn1)NC(=O)CC2CCCCC2
CACTVS 3.385C[C@H](NC(=O)CC1CCCCC1)C(=O)Nc2[nH]nnn2
ACDLabs 12.01O=C(Nc1nnn[NH]1)C(C)NC(=O)CC1CCCCC1
FormulaC12 H20 N6 O2
NameN~2~-(cyclohexylacetyl)-N-1H-tetrazol-5-yl-L-alaninamide
ChEMBL
DrugBank
ZINCZINC000071796054
PDB chain7t5s Chain D Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7t5s Structure-Based Ligand Design Targeting Pseudomonas aeruginosa LpxA in Lipid A Biosynthesis.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		V132 S150 G151 M169 F184
Binding residue
(residue number reindexed from 1)		V131 S149 G150 M168 F183
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7t5s, PDBe:7t5s, PDBj:7t5s
PDBsum7t5s
PubMed35653508
UniProtA6V1E4|LPXA_PSEA7 Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase (Gene Name=lpxA)

[Back to BioLiP]