Structure of PDB 2nuy Chain B Binding Site BS01

Receptor Information
>2nuy Chain B (length=288) Species: 330779 (Sulfolobus acidocaldarius DSM 639) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEIISPIITPFDKQGKVNVDALKTHAKNLLEKGIDAIFVNGTTGLGPALS
KDEKRQNLNALYDVTHKLIFQVGSLNLNDVMELVKFSNEMDILGVSSHSP
YYFPRLPEKFLAKYYEEIARISSHSLYIYNYPAATGYDIPPSILKSLPVK
GIKDTNQDLAHSLEYKLNLPGVKVYNGSNTLIYYSLLSLDGVVASFTNFI
PEVIVKQRDLIKQGKLDDALRLQELINRLADILRKYGSISAIYVLVNEFQ
GYDVGYPRPPIFPLTDEEALSLKREIEPLKRKIQELVH
Ligand information
Ligand IDPYR
InChIInChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)
InChIKeyLCTONWCANYUPML-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)C(O)=O
OpenEye OEToolkits 1.7.6CC(=O)C(=O)O
ACDLabs 12.01O=C(C(=O)O)C
FormulaC3 H4 O3
NamePYRUVIC ACID
ChEMBLCHEMBL1162144
DrugBankDB00119
ZINCZINC000001532517
PDB chain2nuy Chain B Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2nuy Biochemical and structural exploration of the catalytic capacity of Sulfolobus KDG aldolases
Resolution2.5 Å
Binding residue
(original residue number in PDB)		P6 F38 G41 T42 T43 Y129 K153
Binding residue
(residue number reindexed from 1)		P6 F38 G41 T42 T43 Y129 K153
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) Y129 K153
Catalytic site (residue number reindexed from 1) Y129 K153
Enzyme Commision number 4.1.2.55: 2-dehydro-3-deoxy-phosphogluconate/2-dehydro-3-deoxy-6-phosphogalactonate aldolase.
Gene Ontology
Molecular Function
GO:0008674 2-dehydro-3-deoxy-6-phosphogalactonate aldolase activity
GO:0008675 2-dehydro-3-deoxy-phosphogluconate aldolase activity
GO:0008840 4-hydroxy-tetrahydrodipicolinate synthase activity
GO:0016829 lyase activity

View graph for
Molecular Function
External links
PDB RCSB:2nuy, PDBe:2nuy, PDBj:2nuy
PDBsum2nuy
PubMed17176250
UniProtQ4JC35|KDGA_SULAC 2-dehydro-3-deoxy-phosphogluconate/2-dehydro-3-deoxy-6-phosphogalactonate aldolase (Gene Name=Saci_0225)

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