Structure of PDB 7phj Chain A Binding Site BS02

Receptor Information
>7phj Chain A (length=299) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IKQRTLKRIVQATGVGLHTGKKVTLTLRPAPANTGVIYRRTDLNPPVDFP
ADAKSVRDTMLCTCLVNEHDVRISTVEHLNAALAGLGIDNIVIEVNAPEI
PIMDGSAAPFVYLLLDAGIDELNCAKKFVRIKETVRVEDGDKWAEFKPYN
GFSLDFTIDFNHPAIDSSNQRYAMNFSADAFMRQISRARTFGFMRDIEYL
QSRGLCLGGSFDCAIVVDDYRVLNEDGLRFEDEFVRHKMLDAIGDLFMCG
HNIIGAFTAYKSGHALNNKLLQAVLAKQEAWEYVTFQDDAELPLAFKAP
Ligand information
Ligand ID7PX
InChIInChI=1S/C29H33FN4O3/c1-19(2)29(37)34-18-24(33-27(35)25-14-23(30)17-31-25)15-26(34)28(36)32-16-22-12-10-21(11-13-22)9-8-20-6-4-3-5-7-20/h3-7,10-13,19,23-26,31H,14-18H2,1-2H3,(H,32,36)(H,33,35)/t23-,24+,25-,26+/m0/s1
InChIKeyVUQQJEHSKZCJDR-ROXDYWFKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C(=O)N1CC(CC1C(=O)NCc2ccc(cc2)C#Cc3ccccc3)NC(=O)C4CC(CN4)F
CACTVS 3.385CC(C)C(=O)N1C[C@@H](C[C@@H]1C(=O)NCc2ccc(cc2)C#Cc3ccccc3)NC(=O)[C@@H]4C[C@H](F)CN4
OpenEye OEToolkits 2.0.7CC(C)C(=O)N1C[C@@H](C[C@@H]1C(=O)NCc2ccc(cc2)C#Cc3ccccc3)NC(=O)[C@@H]4C[C@@H](CN4)F
CACTVS 3.385CC(C)C(=O)N1C[CH](C[CH]1C(=O)NCc2ccc(cc2)C#Cc3ccccc3)NC(=O)[CH]4C[CH](F)CN4
FormulaC29 H33 F N4 O3
Name(2~{R},4~{R})-4-[[(2~{S},4~{S})-4-fluoranylpyrrolidin-2-yl]carbonylamino]-1-(2-methylpropanoyl)-~{N}-[[4-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7phj Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7phj LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria
Resolution2.45 Å
Binding residue
(original residue number in PDB)		L18 L62 E78 H79 T191 F192 F194 I198 C207 G210 S211 F212 H238 D242 H265
Binding residue
(residue number reindexed from 1)		L17 L61 E77 H78 T190 F191 F193 I197 C206 G209 S210 F211 H237 D241 H264
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:7phj, PDBe:7phj, PDBj:7phj
PDBsum7phj
PubMed
UniProtP0A725|LPXC_ECOLI UDP-3-O-acyl-N-acetylglucosamine deacetylase (Gene Name=lpxC)

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