Structure of PDB 1f73 Chain D Binding Site BS01

Receptor Information
>1f73 Chain D (length=288) Species: 727 (Haemophilus influenzae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRDLKGIFSALLVSFNEDGTINEKGLRQIIRHNIDKMKVDGLYVGGSTGE
NFMLSTEEKKEIFRIAKDEAKDQIALIAQVGSVNLKEAVELGKYATELGY
DCLSAVTPFYYKFSFPEIKHYYDTIIAETGSNMIVYSIPNMGIEQFGELY
KNPKVLGVKFTAGDFYLLERLKKAYPNHLIWAGFDEMMLPAASLGVDGAI
GSTFNVNGVRARQIFELTKAGKLKEALEIQHVTNDLIEGILANGLYLTIK
ELLKLEGVDAGYCREPMTSKATAEQVAKAKDLKAKFLS
Ligand information
Ligand IDHMN
InChIInChI=1S/C11H21NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5-10,13,15-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,6+,7+,8+,9+,10+/m0/s1
InChIKeyREORMAHRVILHOU-IHICSVBISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)NC(C(CC(C(=O)O)O)O)C(C(C(CO)O)O)O
ACDLabs 10.04O=C(O)C(O)CC(O)C(NC(=O)C)C(O)C(O)C(O)CO
CACTVS 3.341CC(=O)N[CH]([CH](O)C[CH](O)C(O)=O)[CH](O)[CH](O)[CH](O)CO
OpenEye OEToolkits 1.5.0CC(=O)N[C@H]([C@H](C[C@H](C(=O)O)O)O)[C@H]([C@@H]([C@@H](CO)O)O)O
CACTVS 3.341CC(=O)N[C@H]([C@@H](O)C[C@@H](O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO
FormulaC11 H21 N O9
Name2,4,6,7,8,9-HEXAHYDROXY-5-METHYLCARBOXAMIDO NONANOIC ACID
ChEMBLCHEMBL487061
DrugBank
ZINCZINC000005884174
PDB chain1f73 Chain D Residue 703 [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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PDB1f73 Active site modulation in the N-acetylneuraminate lyase sub-family as revealed by the structure of the inhibitor-complexed Haemophilus influenzae enzyme.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		A10 G46 S47 T48 K164 G188 D190 E191 G206 S207
Binding residue
(residue number reindexed from 1)		A10 G46 S47 T48 K159 G183 D185 E186 G201 S202
Annotation score2
Binding affinityMOAD: Ki=4.1mM
PDBbind-CN: -logKd/Ki=2.39,Ki=4.1mM
Enzymatic activity
Catalytic site (original residue number in PDB) S47 Y110 Y136 K164 I205
Catalytic site (residue number reindexed from 1) S47 Y110 Y136 K159 I200
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
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Cellular Component
External links
PDB RCSB:1f73, PDBe:1f73, PDBj:1f73
PDBsum1f73
PubMed11031117
UniProtP44539|NANA_HAEIN N-acetylneuraminate lyase (Gene Name=nanA)

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