Structure of PDB 7ok2 Chain 1 Binding Site BS02

Receptor Information
>7ok2 Chain 1 (length=258) Species: 381754 (Pseudomonas aeruginosa PA7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSLIDPRAIIDPSARLAADVQVGPWSIVGAEVEIGEGTVIGPHVVLKGPT
KIGKHNRIYQFSSVGEDTPDLKYKGEPTRLVIGDHNVIREGVTIHRGTVQ
DRAETTIGDHNLIMAYAHIGHDSVIGNHCILVNNTALAGHVHVDDWAILS
GYTLVHQYCRIGAHSFSGMGSAIGKDVPAYVTVFGNPAEARSMNFEGMRR
RGFSSEAIHALRRAYKVVYRQGHTVEEALAELAESAAQFPEVAVFRDSIQ
SATRGITR
Ligand information
Ligand IDVFN
InChIInChI=1S/C19H16ClN5O2S/c20-15-3-1-2-4-16(15)28-12-18(26)25(11-17-23-24-19(22)27-17)10-14-7-5-13(9-21)6-8-14/h1-8H,10-12H2,(H2,22,24)
InChIKeyDDHNQWBEECYOFY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl)nn1
OpenEye OEToolkits 2.0.7c1ccc(c(c1)SCC(=O)N(Cc2ccc(cc2)C#N)Cc3nnc(o3)N)Cl
FormulaC19 H16 Cl N5 O2 S
Name~{N}-[(5-azanyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]ethanamide
ChEMBLCHEMBL4866948
DrugBank
ZINC
PDB chain7ok2 Chain 1 Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ok2 Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
Resolution2.89 Å
Binding residue
(original residue number in PDB)		D70 H118 A138 Q157
Binding residue
(residue number reindexed from 1)		D70 H118 A138 Q157
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:0009103 lipopolysaccharide 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:7ok2, PDBe:7ok2, PDBj:7ok2
PDBsum7ok2
PubMed34569791
UniProtQ9X6P4|LPXA_PSEAE Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase (Gene Name=lpxA)

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