Structure of PDB 1f7b Chain C Binding Site BS01

Receptor Information
>1f7b Chain C (length=285) Species: 727 (Haemophilus influenzae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRDLKGIFSALLVSFNEDGTINEKGLRQIIRHNIDKMKVDGLYVGGSTGE
NFMLSTEEKKEIFRIAKDEAKDQIALIAQVGSVNLKEAVELGKYATELGY
DCLSAVTPFYYKFSFPEIKHYYDTIIAETGSNMIVYSMGIEQFGELYKNP
KVLGVKFTAGDFYLLERLKKAYPNHLIWAGFDEMMLPAASLGVDGAIGST
FNVNGVRARQIFELTKAGKLKEALEIQHVTNDLIEGILANGLYLTIKELL
KLEGVDAGYCREPMTSKATAEQVAKAKDLKAKFLS
Ligand information
Ligand IDNAV
InChIInChI=1S/C11H19NO8/c1-5(14)12-9(6(15)2-3-8(17)18)11(20)10(19)7(16)4-13/h7,9-11,13,16,19-20H,2-4H2,1H3,(H,12,14)(H,17,18)/t7-,9-,10-,11-/m1/s1
InChIKeyIZVFSUJQAOHESA-QCNRFFRDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)NC(C(C(C(CO)O)O)O)C(=O)CCC(=O)O
CACTVS 3.341CC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCC(O)=O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C(=O)CCC(=O)O
CACTVS 3.341CC(=O)N[CH]([CH](O)[CH](O)[CH](O)CO)C(=O)CCC(O)=O
ACDLabs 10.04O=C(O)CCC(=O)C(NC(=O)C)C(O)C(O)C(O)CO
FormulaC11 H19 N O8
Name6,7,8,9-TETRAHYDROXY-5-METHYLCARBOXAMIDO-4-OXONONANOIC ACID
ChEMBL
DrugBank
ZINCZINC000033769331
PDB chain1f7b Chain C Residue 902 [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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PDB1f7b Active site modulation in the N-acetylneuraminate lyase sub-family as revealed by the structure of the inhibitor-complexed Haemophilus influenzae enzyme.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y43 G46 S47 T48 K164 G188 F189 D190 E191 G206 S207 L250
Binding residue
(residue number reindexed from 1)		Y43 G46 S47 T48 K156 G180 F181 D182 E183 G198 S199 L242
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=4.60,Ki=0.025mM
Enzymatic activity
Catalytic site (original residue number in PDB) S47 Y110
Catalytic site (residue number reindexed from 1) S47 Y110
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1f7b, PDBe:1f7b, PDBj:1f7b
PDBsum1f7b
PubMed11031117
UniProtP44539|NANA_HAEIN N-acetylneuraminate lyase (Gene Name=nanA)

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