Structure of PDB 1w3n Chain B Binding Site BS01

Receptor Information
>1w3n 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 IDSSH
InChIInChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5+/m0/s1
InChIKeyYGMNHEPVTNXLLS-VAYJURFESA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[CH](O)[CH](O)C[CH](O)C(O)=O
OpenEye OEToolkits 1.5.0C(C(C(CO)O)O)C(C(=O)O)O
CACTVS 3.341OC[C@@H](O)[C@@H](O)C[C@H](O)C(O)=O
ACDLabs 10.04O=C(O)C(O)CC(O)C(O)CO
OpenEye OEToolkits 1.5.0C([C@@H]([C@@H](CO)O)O)[C@@H](C(=O)O)O
FormulaC6 H12 O6
Name3-DEOXY-D-ARABINO-HEXONIC ACID;
D-2-KETO-3-DEOXYGLUCONATE
ChEMBL
DrugBankDB03303
ZINCZINC000004803503
PDB chain1w3n 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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PDB1w3n The structural basis for substrate promiscuity in 2-keto-3-deoxygluconate aldolase from the Entner-Doudoroff pathway in Sulfolobus solfataricus.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		P7 F39 G42 T43 T44 Y130 Y132 K155 T157
Binding residue
(residue number reindexed from 1)		P6 F38 G41 T42 T43 Y129 Y131 K154 T156
Annotation score1
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:1w3n, PDBe:1w3n, PDBj:1w3n
PDBsum1w3n
PubMed15265860
UniProtO54288|KDGA_SACSO 2-dehydro-3-deoxy-phosphogluconate/2-dehydro-3-deoxy-6-phosphogalactonate aldolase

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