Structure of PDB 7t5r Chain B Binding Site BS02

Receptor Information
>7t5r Chain B (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 IDF30
InChIInChI=1S/C16H11BrN6O/c17-13-8-18-14-5-4-10(7-12(13)14)16(24)19-11-3-1-2-9(6-11)15-20-22-23-21-15/h1-8,18H,(H,19,24)(H,20,21,22,23)
InChIKeyXFHGTCMLEBYPMZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Brc1c[NH]c2ccc(cc21)C(=O)Nc1cccc(c1)c1nnn[NH]1
CACTVS 3.385Brc1c[nH]c2ccc(cc12)C(=O)Nc3cccc(c3)c4[nH]nnn4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)NC(=O)c2ccc3c(c2)c(c[nH]3)Br)c4[nH]nnn4
FormulaC16 H11 Br N6 O
Name3-bromo-N-[3-(1H-tetrazol-5-yl)phenyl]-1H-indole-5-carboxamide
ChEMBL
DrugBank
ZINCZINC000221870524
PDB chain7t5r Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7t5r Structure-Based Ligand Design Targeting Pseudomonas aeruginosa LpxA in Lipid A Biosynthesis.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		V132 N133 F166 G168 M169 F184
Binding residue
(residue number reindexed from 1)		V131 N132 F165 G167 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7t5r, PDBe:7t5r, PDBj:7t5r
PDBsum7t5r
PubMed35653508
UniProtA6V1E4|LPXA_PSEA7 Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase (Gene Name=lpxA)

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