Structure of PDB 7t61 Chain C Binding Site BS02

Receptor Information
>7t61 Chain C (length=256) Species: 381754 (Pseudomonas aeruginosa PA7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPTKI
GKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQDR
AETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILSGY
TLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRRRG
FSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQSA
TRGITR
Ligand information
Ligand IDFCU
InChIInChI=1S/C26H19F3N8O3/c27-26(28,29)18-10-6-9-17(13-18)21(38)37-15-25(19-11-4-5-12-20(19)37,22(39)31-23-33-35-36-34-23)32-24(40)30-14-16-7-2-1-3-8-16/h1-14H,15H2,(H,32,40)(H2,31,33,34,35,36,39)/b30-14-/t25-/m1/s1
InChIKeyIOANIZJZIOBFFS-MDTWIARKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385FC(F)(F)c1cccc(c1)C(=O)N2C[C](NC(=O)N=Cc3ccccc3)(C(=O)Nc4[nH]nnn4)c5ccccc25
ACDLabs 12.01O=C(Nc1nnn[NH]1)C1(NC(=O)\N=C/c2ccccc2)CN(C(=O)c2cccc(c2)C(F)(F)F)c2ccccc21
OpenEye OEToolkits 2.0.7c1ccc(cc1)/C=N\C(=O)N[C@@]2(CN(c3c2cccc3)C(=O)c4cccc(c4)C(F)(F)F)C(=O)Nc5[nH]nnn5
CACTVS 3.385FC(F)(F)c1cccc(c1)C(=O)N2C[C@](NC(=O)N=Cc3ccccc3)(C(=O)Nc4[nH]nnn4)c5ccccc25
OpenEye OEToolkits 2.0.7c1ccc(cc1)C=NC(=O)NC2(CN(c3c2cccc3)C(=O)c4cccc(c4)C(F)(F)F)C(=O)Nc5[nH]nnn5
FormulaC26 H19 F3 N8 O3
Name(3S)-3-({[(Z)-phenylmethylidene]carbamoyl}amino)-N-(1H-tetrazol-5-yl)-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1H-indole-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7t61 Chain C Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7t61 Structure-Based Ligand Design Targeting Pseudomonas aeruginosa LpxA in Lipid A Biosynthesis.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D70 H121 A136 A138 H156 Q157 Y158
Binding residue
(residue number reindexed from 1)		D68 H119 A134 A136 H154 Q155 Y156
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:7t61, PDBe:7t61, PDBj:7t61
PDBsum7t61
PubMed35653508
UniProtA6V1E4|LPXA_PSEA7 Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase (Gene Name=lpxA)

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