Structure of PDB 4imf Chain B Binding Site BS01

Receptor Information
>4imf Chain B (length=292) Species: 1169409 (Pasteurella multocida subsp. gallicida P1059) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNLKGIFSALLVSFNADGSINEKGLRQIVRYNIDKMKVDGLYVGGSTGEN
FMLSTEEKKEIFRIAKDEAKDEIALIAQVGSVNLQEAIELGKYATELGYD
SLSAVTPFYYKFSFPEIKHYYDSIIEATGNYMIVYSIPFLTGVNIGVEQF
GELYKNPKVLGVAFTAGDFYLLERLKKAYPNHLIWAGFDEMMLPAASLGV
DGAIGSTFNVNGVRARQIFELTQAGKLKEALEIQHVTNDLIEGILANGLY
LTIKELLKLDGVEAGYCREPMTKELSSEKVAFAKELKAKYLS
Ligand information
Ligand IDSI3
InChIInChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1
InChIKeyKBGAYAKRZNYFFG-BOHATCBPSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C(=O)CC(O)C(NC(=O)C)C(O)C(O)C(O)CO
OpenEye OEToolkits 1.7.6CC(=O)N[C@H]([C@H](CC(=O)C(=O)O)O)[C@H]([C@@H]([C@@H](CO)O)O)O
CACTVS 3.370CC(=O)N[CH]([CH](O)CC(=O)C(O)=O)[CH](O)[CH](O)[CH](O)CO
OpenEye OEToolkits 1.7.6CC(=O)NC(C(CC(=O)C(=O)O)O)C(C(C(CO)O)O)O
CACTVS 3.370CC(=O)N[C@H]([C@@H](O)CC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO
FormulaC11 H19 N O9
Name5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic acid;
N-acetylneuraminic acid, ketone form
ChEMBLCHEMBL2105945
DrugBankDB11797
ZINCZINC000004214715
PDB chain4imf Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4imf Structural Basis for Substrate Specificity and Mechanism of N-Acetyl-d-neuraminic Acid Lyase from Pasteurella multocida.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A10 G46 S47 T48 Y136 T166 G188 F189 D190 E191 I205 G206 S207 Y251
Binding residue
(residue number reindexed from 1)		A9 G45 S46 T47 Y135 T165 G187 F188 D189 E190 I204 G205 S206 Y250
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) S47 Y110 Y136 L141 A164 I205
Catalytic site (residue number reindexed from 1) S46 Y109 Y135 L140 A163 I204
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:4imf, PDBe:4imf, PDBj:4imf
PDBsum4imf
PubMed24152047
UniProtQ9CKB0|NANA_PASMU N-acetylneuraminate lyase (Gene Name=nanA)

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