Structure of PDB 7ok2 Chain 3 Binding Site BS01

Receptor Information
>7ok2 Chain 3 (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 3 Residue 301 [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 L71 H118 A138 Q157
Binding residue
(residue number reindexed from 1)		D70 L71 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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