Structure of PDB 4mqy Chain A Binding Site BS03

Receptor Information
>4mqy Chain A (length=302) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIKQRTLKRIVQATGVGLHTGKKVTLTLRPAPANTGVIYRRTDLNPPVDF
PADAKSVRDTMLCTCLVNEHDVRISTVEHLNAALAGLGIDNIVIEVNAPE
IPIMDGSAAPFVYLLLDAGIDELNCAKKFVRIKETVRVEDGDKWAEFKPY
NGFSLDFTIDFNHPAIDSSNQRYAMNFSADAFMRQISRARTFGFMRDIEY
LQSRGLCLGGSFDCAIVVDDYRVLNEDGLRFEDEFVRHKMLDAIGDLFMC
GHNIIGAFTAYKSGHALNNKLLQAVLAKQEAWEYVTFQDDAELPLAFKAP
SA
Ligand information
Ligand IDUKW
InChIInChI=1S/C13H12N2O4/c1-3-9-4-6-10(7-5-9)12(17)14-11(8(2)16)13(18)15-19/h1,4-8,11,16H,2H3,(H,14,17)/t8-,11+/m1/s1
InChIKeyJJXZDQZGPLQGCP-KCJUWKMLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[C@H]([C@@H](C(=O)N=O)NC(=O)c1ccc(cc1)C#C)O
CACTVS 3.370C[CH](O)[CH](NC(=O)c1ccc(cc1)C#C)C(=O)N=O
ACDLabs 12.01O=C(NC(C(=O)N=O)C(O)C)c1ccc(C#C)cc1
OpenEye OEToolkits 1.7.0CC(C(C(=O)N=O)NC(=O)c1ccc(cc1)C#C)O
CACTVS 3.370C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#C)C(=O)N=O
FormulaC13 H12 N2 O4
Name4-ethynyl-N-[(1S,2R)-2-hydroxy-1-(oxocarbamoyl)propyl]benzamide
ChEMBL
DrugBank
ZINCZINC000058649341
PDB chain4mqy Chain A Residue 409 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mqy Structural Basis of the Promiscuous Inhibitor Susceptibility of Escherichia coli LpxC.
Resolution2.005 Å
Binding residue
(original residue number in PDB)		F194 D197 Y200
Binding residue
(residue number reindexed from 1)		F194 D197 Y200
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.1.108: UDP-3-O-acyl-N-acetylglucosamine deacetylase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0008270 zinc ion binding
GO:0016787 hydrolase activity
GO:0019213 deacetylase activity
GO:0046872 metal ion binding
GO:0103117 UDP-3-O-acyl-N-acetylglucosamine deacetylase activity
Biological Process
GO:0006796 phosphate-containing compound metabolic process
GO:0009245 lipid A biosynthetic process
GO:0019637 organophosphate metabolic process
GO:1901135 carbohydrate derivative metabolic 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:4mqy, PDBe:4mqy, PDBj:4mqy
PDBsum4mqy
PubMed24117400
UniProtP0A725|LPXC_ECOLI UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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