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Structure of PDB 4mqy Chain A Binding Site BS02

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 ID2CW
InChIInChI=1S/C22H19N3O4/c1-15(26)22(2,21(28)25-29)24-20(27)18-11-7-16(8-12-18)5-3-4-6-17-9-13-19(23)14-10-17/h7-15,26H,23H2,1-2H3,(H,24,27)/t15-,22+/m1/s1
InChIKeyTVYJPPDJMQUKRB-QRQCRPRQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C(C)(C(=O)N=O)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)O
OpenEye OEToolkits 1.7.6C[C@H]([C@@](C)(C(=O)N=O)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)O
ACDLabs 12.01O=NC(=O)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)(C)C(O)C
CACTVS 3.385C[C@@H](O)[C@](C)(NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)N=O
CACTVS 3.385C[CH](O)[C](C)(NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)N=O
FormulaC22 H19 N3 O4
Name4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-2-methyl-1-nitroso-1-oxobutan-2-yl]benzamide
ChEMBL
DrugBank
ZINCZINC000095920559
PDB chain4mqy Chain A Residue 402 [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)		L18 L62 T191 F192 I198 G210 S211 F212 A215 D242 H265
Binding residue
(residue number reindexed from 1)		L18 L62 T191 F192 I198 G210 S211 F212 A215 D242 H265
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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