Structure of PDB 7t5z Chain E Binding Site BS02

Receptor Information
>7t5z 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 IDF6I
InChIInChI=1S/C18H15F3N6O3S/c19-18(20,21)12-5-3-6-13(8-12)31(29,30)27-9-11-4-1-2-7-14(11)15(10-27)16(28)22-17-23-25-26-24-17/h1-8,15H,9-10H2,(H2,22,23,24,25,26,28)/t15-/m1/s1
InChIKeyHRYBICGLAWEIFK-OAHLLOKOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CN(C[C@H]2C(=O)Nc3[nH]nnn3)S(=O)(=O)c4cccc(c4)C(F)(F)F
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CN(CC2C(=O)Nc3[nH]nnn3)S(=O)(=O)c4cccc(c4)C(F)(F)F
CACTVS 3.385FC(F)(F)c1cccc(c1)[S](=O)(=O)N2C[C@@H](C(=O)Nc3[nH]nnn3)c4ccccc4C2
ACDLabs 12.01O=C(Nc1nnn[NH]1)C1CN(Cc2ccccc12)S(=O)(=O)c1cc(ccc1)C(F)(F)F
CACTVS 3.385FC(F)(F)c1cccc(c1)[S](=O)(=O)N2C[CH](C(=O)Nc3[nH]nnn3)c4ccccc4C2
FormulaC18 H15 F3 N6 O3 S
Name(4S)-N-(1H-tetrazol-5-yl)-2-[3-(trifluoromethyl)benzene-1-sulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
ChEMBL
DrugBank
ZINCZINC000621478211
PDB chain7t5z Chain F Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7t5z Structure-Based Ligand Design Targeting Pseudomonas aeruginosa LpxA in Lipid A Biosynthesis.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		A136 A138 H156 Q157
Binding residue
(residue number reindexed from 1)		A135 A137 H155 Q156
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:7t5z, PDBe:7t5z, PDBj:7t5z
PDBsum7t5z
PubMed35653508
UniProtA6V1E4|LPXA_PSEA7 Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase (Gene Name=lpxA)

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