Structure of PDB 1w3i Chain B Binding Site BS01

Receptor Information
>1w3i Chain B (length=293) Species: 2287 (Saccharolobus solfataricus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PEIITPIITPFTKDNRIDKEKLKIHAENLIRKGIDKLFVNGTTGLGPSLS
PEEKLENLKAVYDVTNKIIFQVGGLNLDDAIRLAKLSKDFDIVGIASYAP
YYYPRMSEKHLVKYFKTLCEVSPHPVYLYNYPTATGKDIDAKVAKEIGCF
TGVKDTIENIIHTLDYKRLNPNMLVYSGSDMLIATVASTGLDGNVAAGSN
YLPEVTVTIKKLAMERKIDEALKLQFLHDEVIEASRIFGSLSSNYVLTKY
FQGYDLGYPRPPIFPLDDEEERQLIKKVEGIRAKLVELKILKE
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 chain1w3i Chain B Residue 1295 [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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PDB1w3i The structural basis for substrate promiscuity in 2-keto-3-deoxygluconate aldolase from the Entner-Doudoroff pathway in Sulfolobus solfataricus.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		P7 F39 G42 T43 T44 Y130 K155
Binding residue
(residue number reindexed from 1)		P6 F38 G41 T42 T43 Y129 K154
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) T43 Y103 Y130 A135 K155 V196
Catalytic site (residue number reindexed from 1) T42 Y102 Y129 A134 K154 V195
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:1w3i, PDBe:1w3i, PDBj:1w3i
PDBsum1w3i
PubMed15265860
UniProtO54288|KDGA_SACSO 2-dehydro-3-deoxy-phosphogluconate/2-dehydro-3-deoxy-6-phosphogalactonate aldolase

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