Structure of PDB 1f74 Chain A Binding Site BS01

Receptor Information
>1f74 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]
MRDLKGIFSALLVSFNEDGTINEKGLRQIIRHNIDKMKVDGLYVGGSTGE
NFMLSTEEKKEIFRIAKDEAKDQIALIAQVGSVNLKEAVELGKYATELGY
DCLSAVTPFYYKFSFPEIKHYYDTIIAETGSNMIVYSIPFLTGVNMGIEQ
FGELYKNPKVLGVKFTAGDFYLLERLKKAYPNHLIWAGFDEMMLPAASLG
VDGAIGSTFNVNGVRARQIFELTKAGKLKEALEIQHVTNDLIEGILANGL
YLTIKELLKLEGVDAGYCREPMTSKATAEQVAKAKDLKAKFLS
Ligand information
Ligand IDNAY
InChIInChI=1S/C11H19NO8/c1-5(14)12-6(2-3-7(15)11(19)20)9(17)10(18)8(16)4-13/h6,8-10,13,16-18H,2-4H2,1H3,(H,12,14)(H,19,20)/t6-,8-,9-,10-/m1/s1
InChIKeyHWTGNSKUIIUDOU-PEBGCTIMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)N[C@H](CCC(=O)C(=O)O)[C@H]([C@@H]([C@@H](CO)O)O)O
CACTVS 3.341CC(=O)N[C@H](CCC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO
ACDLabs 10.04O=C(O)C(=O)CCC(NC(=O)C)C(O)C(O)C(O)CO
CACTVS 3.341CC(=O)N[CH](CCC(=O)C(O)=O)[CH](O)[CH](O)[CH](O)CO
OpenEye OEToolkits 1.5.0CC(=O)NC(CCC(=O)C(=O)O)C(C(C(CO)O)O)O
FormulaC11 H19 N O8
Name6,7,8,9-TETRAHYDROXY-5-METHYLCARBOXAMIDO-2-OXONONANOIC ACID
ChEMBL
DrugBank
ZINCZINC000002043009
PDB chain1f74 Chain A Residue 950 [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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PDB1f74 Active site modulation in the N-acetylneuraminate lyase sub-family as revealed by the structure of the inhibitor-complexed Haemophilus influenzae enzyme.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		A10 S47 T48 K164 F189 D190 E191 G206 S207
Binding residue
(residue number reindexed from 1)		A10 S47 T48 K164 F189 D190 E191 G206 S207
Annotation score2
Binding affinityMOAD: Ki=0.9mM
PDBbind-CN: -logKd/Ki=3.05,Ki=0.9mM
Enzymatic activity
Catalytic site (original residue number in PDB) S47 Y110 Y136 L141 K164 I205
Catalytic site (residue number reindexed from 1) S47 Y110 Y136 L141 K164 I205
Enzyme Commision number 4.1.3.3: N-acetylneuraminate lyase.
Gene Ontology
Molecular Function
GO:0008747 N-acetylneuraminate lyase activity
GO:0016829 lyase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0019262 N-acetylneuraminate catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1f74, PDBe:1f74, PDBj:1f74
PDBsum1f74
PubMed11031117
UniProtP44539|NANA_HAEIN N-acetylneuraminate lyase (Gene Name=nanA)

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