Structure of PDB 4lzj Chain A Binding Site BS01

Receptor Information
>4lzj Chain A (length=293) Species: 727 (Haemophilus influenzae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLITEQRNPNSVDIDRQSTLEIVRLMNEEDKLVPLAIESCLPQISLAVEQ
IVQAFQQGGRLIYIGAGTSGRLGVLDASECPPTFGVSTEMVKGIIAGGEC
AIRHPVEGAEDNTKAVLNDLQSIHFSKNDVLVGIAASGRTPYVIAGLQYA
KSLGALTISIASNPKSEMAEIADIAIETIVGPEILTGSSRLKSGTAQKMV
LNMLTTASMILLGKCYENLMVDVQASNEKLKARAVRIVMQATDCNKTLAE
QTLLEADQNAKLAIMMILSTLSKSEAKVLLERHQGKLRNALSK
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)		E89 K239 L240 R243
Binding residue
(residue number reindexed from 1)		E79 K229 L230 R233
Annotation score1
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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