Structure of PDB 4woq Chain C Binding Site BS01

Receptor Information
>4woq Chain C (length=290) Species: 525259 (Clostridioides difficile NAP08) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDMKGIYSALLVSFDKEGNINEKGLRQIIRHNIDVCKVDGLYVGGSTGEN
FMLSTDEKKRIFEIAKDEVKEEIKLIAQVGSVNLKEAVELAKFTTDLGYD
AISAVTPFYYKFDFEEIKHYYNTIINSVDNRLIIYSIPFLTGVDMSLDQF
GELFENEKIIGVKFTAADFYLLERMRKTFPNKLIFAGFDEMMLPATVLGV
DGAIGSTFNVNGVRARQIFELTKNEKISEALEVQHVTNDLITDILGNGLY
QTIKLLLEEQGVEAGYCRQPMKEATDEMKSRAKEIYRKYF
Ligand information
Ligand ID2KT
InChIInChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
InChIKeyTYEYBOSBBBHJIV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCC(=O)C(O)=O
ACDLabs 12.01O=C(C(=O)O)CC
OpenEye OEToolkits 1.7.0CCC(=O)C(=O)O
FormulaC4 H6 O3
Name2-KETOBUTYRIC ACID;
2-OXOBUTANOIC ACID
ChEMBLCHEMBL171246
DrugBankDB04553
ZINCZINC000001532540
PDB chain4woq Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4woq Crystal Structures of CdNal from Clostridium difficile in complex with ketobutyric
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L159 Y182
Binding residue
(residue number reindexed from 1)		L147 Y170
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S58 Y121 Y147 L152 K175 I216
Catalytic site (residue number reindexed from 1) S46 Y109 Y135 L140 K163 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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Cellular Component
External links
PDB RCSB:4woq, PDBe:4woq, PDBj:4woq
PDBsum4woq
PubMed
UniProtD5Q364

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