Structure of PDB 4bwl Chain C Binding Site BS01

Receptor Information
>4bwl Chain C (length=296) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HATNLRGVMAALLTPFDQQQALDKASLRRLVQFNIQQGIDGLYVGGSTGE
AFVQSLSEREQVLEIVAEEAKGKIKLIAHVGCVSTAESQQLAASAKRYGF
DAVSAVTPFYYPFSFEEHCDHYRAIIDSADGLPMVVANIPALSGVKLTLD
QINTLVTLPGVGALKQTSGDLYQMEQIRREHPDLVLYNGYDEIFASGLLA
GADGGIGSTYNIMGWRYQGIVKALKEGDIQTAQKLQTECNKVIDLLIKTG
VFRGLKTVLHYMDVVSVPLCRKPFGPVDEKYLPELKALAQQLMQER
Ligand information
Ligand IDMN9
InChIInChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6-,7-,8-/m1/s1
InChIKeyMBLBDJOUHNCFQT-WCTZXXKLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC(=O)NC(C=O)C(C(C(CO)O)O)O
CACTVS 3.352CC(=O)N[CH](C=O)[CH](O)[CH](O)[CH](O)CO
ACDLabs 10.04O=CC(NC(=O)C)C(O)C(O)C(O)CO
OpenEye OEToolkits 1.6.1CC(=O)N[C@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O
CACTVS 3.352CC(=O)N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
FormulaC8 H15 N O6
Name2-(ACETYLAMINO)-2-DEOXY-D-MANNOSE
ChEMBL
DrugBankDB12536
ZINCZINC000002020190
PDB chain4bwl Chain C Residue 1297 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bwl The Reaction Mechanism of N-Acetylneuraminic Acid Lyase Revealed by a Combination of Crystallography, Qm/Mm Simulation and Mutagenesis.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I139 X165 T167 G189 D191 E192 S208 F252
Binding residue
(residue number reindexed from 1)		I139 X165 T167 G189 D191 E192 S208 F252
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) S47 Y110 A137 L142 K165 I206
Catalytic site (residue number reindexed from 1) S47 Y110 A137 L142 K165 I206
Enzyme Commision number 4.1.3.3: N-acetylneuraminate lyase.
Gene Ontology
Molecular Function
GO:0008747 N-acetylneuraminate lyase activity
GO:0016829 lyase activity
GO:0042802 identical protein binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0019262 N-acetylneuraminate catabolic process
GO:0044010 single-species biofilm formation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4bwl, PDBe:4bwl, PDBj:4bwl
PDBsum4bwl
PubMed24521460
UniProtP0A6L4|NANA_ECOLI N-acetylneuraminate lyase (Gene Name=nanA)

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