Structure of PDB 7okb Chain B Binding Site BS01

Receptor Information
>7okb Chain B (length=258) Species: 287 (Pseudomonas aeruginosa) [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 IDVFZ
InChIInChI=1S/C17H16ClN5O3S/c18-12-3-1-2-4-13(12)27-10-16(25)23(9-15-21-22-17(19)26-15)8-11-5-6-14(24)20-7-11/h1-7H,8-10H2,(H2,19,22)(H,20,24)
InChIKeyYRQRMFRLHMFRAP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1oc(CN(CC2=CNC(=O)C=C2)C(=O)CSc3ccccc3Cl)nn1
OpenEye OEToolkits 2.0.7c1ccc(c(c1)SCC(=O)N(Cc2nnc(o2)N)CC3=CNC(=O)C=C3)Cl
FormulaC17 H16 Cl N5 O3 S
Name~{N}-[(5-azanyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-~{N}-[(6-oxidanylidene-1~{H}-pyridin-3-yl)methyl]ethanamide
ChEMBLCHEMBL4857986
DrugBank
ZINC
PDB chain7okb Chain A Residue 310 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7okb Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
Resolution3.58 Å
Binding residue
(original residue number in PDB)		H118 A138 Q157
Binding residue
(residue number reindexed from 1)		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: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:7okb, PDBe:7okb, PDBj:7okb
PDBsum7okb
PubMed34569791
UniProtA0A069Q726

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