Structure of PDB 4lzj Chain D Binding Site BS02

Receptor Information
>4lzj Chain D (length=297) Species: 727 (Haemophilus influenzae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKSLSTLITEQRNPNSVDIDRQSTLEIVRLMNEEDKLVPLAIESCLPQIS
LAVEQIVQAFQQGGRLIYIGAGTSGRLGVLDASECPPTFGVSTEMVKGII
AGGECAIRHPVEGAEDNTKAVLNDLQSIHFSKNDVLVGIAASGRTPYVIA
GLQYAKSLGALTISIASNPKSEMAEIADIAIETIVGPEILTGSSRLKSGT
AQKMVLNMLTTASMILLGKCYENLMVDVQASNEKLKARAVRIVMQATDCN
KTLAEQTLLEADQNAKLAIMMILSTLSKSEAKVLLERHQGKLRNALS
Ligand information
Ligand ID22H
InChIInChI=1S/C11H22NO11P/c1-5(11(17)18)23-10(7(3-13)12-6(2)14)9(16)8(15)4-22-24(19,20)21/h5,7-10,13,15-16H,3-4H2,1-2H3,(H,12,14)(H,17,18)(H2,19,20,21)/t5-,7+,8-,9-,10-/m1/s1
InChIKeyJLFWJRHCFGCYAT-TVVSKHENSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H](C(=O)O)O[C@H]([C@H](CO)NC(=O)C)[C@@H]([C@@H](COP(=O)(O)O)O)O
OpenEye OEToolkits 1.7.6CC(C(=O)O)OC(C(CO)NC(=O)C)C(C(COP(=O)(O)O)O)O
CACTVS 3.385C[CH](O[CH]([CH](O)[CH](O)CO[P](O)(O)=O)[CH](CO)NC(C)=O)C(O)=O
CACTVS 3.385C[C@@H](O[C@@H]([C@H](O)[C@H](O)CO[P](O)(O)=O)[C@H](CO)NC(C)=O)C(O)=O
ACDLabs 12.01O=P(OCC(O)C(O)C(OC(C(=O)O)C)C(NC(=O)C)CO)(O)O
FormulaC11 H22 N O11 P
Name2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-6-O-phosphono-D-glucitol
ChEMBL
DrugBank
ZINCZINC000098208083
PDB chain4lzj Chain D 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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PDB4lzj Structure of MurNAc 6-phosphate hydrolase (MurQ) from Haemophilus influenzae with a bound inhibitor.
Resolution2.405 Å
Binding residue
(original residue number in PDB)		G77 R81 P115 E120 A145 A146 S147 T150 S199 R200
Binding residue
(residue number reindexed from 1)		G72 R76 P110 E115 A140 A141 S142 T145 S194 R195
Annotation score1
Binding affinityMOAD: Ki=0.23mM
Enzymatic activity
Enzyme Commision number 4.2.1.126: N-acetylmuramic acid 6-phosphate etherase.
Gene Ontology
Molecular Function
GO:0016803 ether hydrolase activity
GO:0016829 lyase activity
GO:0016835 carbon-oxygen lyase activity
GO:0097367 carbohydrate derivative binding
Biological Process
GO:0006040 amino sugar metabolic process
GO:0009254 peptidoglycan turnover
GO:0046348 amino sugar catabolic process
GO:0097173 N-acetylmuramic acid catabolic process
GO:0097175 1,6-anhydro-N-acetyl-beta-muramic acid catabolic process
GO:1901135 carbohydrate derivative metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4lzj, PDBe:4lzj, PDBj:4lzj
PDBsum4lzj
PubMed24251551
UniProtP44862|MURQ_HAEIN N-acetylmuramic acid 6-phosphate etherase (Gene Name=murQ)

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