Structure of PDB 1ub3 Chain D Binding Site BS01

Receptor Information
>1ub3 Chain D (length=211) Species: 274 (Thermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLAAHIDHTLLKPTATLEEVAKAAEEALEYGFYGLCIPPSYVAWVRARYP
HAPFRLVTVVGFPLGYQEKEVKALEAALACARGADEVDMVLHLGRAKAGD
LDYLEAEVRAVREAVPQAVLKVILETGYFSPEEIARLAEAAIRGGADFLK
TSTGFGPRGASLEDVALLVRVAQGRAQVKAAGGIRDRETALRMLKAGASR
LGTSSGVALVA
Ligand information
Ligand IDHPD
InChIInChI=1S/C5H13O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h4-8H,1-3H2,(H2,9,10,11)/t4-,5+/m0/s1
InChIKeyYCHBTVQJICBXEI-CRCLSJGQSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCC(O)C(O)CCO
CACTVS 3.341OCC[CH](O)[CH](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0C(CO)C(C(COP(=O)(O)O)O)O
OpenEye OEToolkits 1.5.0C(CO)[C@@H]([C@@H](COP(=O)(O)O)O)O
CACTVS 3.341OCC[C@H](O)[C@H](O)CO[P](O)(O)=O
FormulaC5 H13 O7 P
Name1-HYDROXY-PENTANE-3,4-DIOL-5-PHOSPHATE;
OPEN FORM OF 2'-DEOXY-RIBOFURANOSE-5'-PHOSPHATE
ChEMBL
DrugBankDB04087
ZINC
PDB chain1ub3 Chain D Residue 804 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ub3 Structure of aldolase from Thermus thermophilus HB8 showing the contribution of oligomeric state to thermostability.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		K151 T154 G183 R186 G203 T204 S205
Binding residue
(residue number reindexed from 1)		K150 T153 G182 R185 G202 T203 S204
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) D89 K151 K180
Catalytic site (residue number reindexed from 1) D88 K150 K179
Enzyme Commision number 4.1.2.4: deoxyribose-phosphate aldolase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004139 deoxyribose-phosphate aldolase activity
GO:0016829 lyase activity
Biological Process
GO:0006018 2-deoxyribose 1-phosphate catabolic process
GO:0009264 deoxyribonucleotide catabolic process
GO:0016052 carbohydrate catabolic process
GO:0046386 deoxyribose phosphate catabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1ub3, PDBe:1ub3, PDBj:1ub3
PDBsum1ub3
PubMed15388928
UniProtQ5SJ28|DEOC_THET8 Deoxyribose-phosphate aldolase (Gene Name=deoC)

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