Structure of PDB 1jcj Chain A Binding Site BS01

Receptor Information
>1jcj Chain A (length=252) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMTDLKASSLRALKLMDLTTLNDDDTDEKVIALCHQAKTPVGNTAAICIY
PRFIPIARKTLKEQGTPEIRIATVTNFPHGNDDIDIALAETRAAIAYGAD
EVDVVFPYRALMAGNEQVGFDLVKACKEACAAANVLLKVIIETGELKDEA
LIRKASEISIKAGADFIKTSTGKVAVNATPESARIMMEVIRDMGVEKTVG
FLPAGGVRTAEDAQKYLAIADELFGADWADARHYRFGASSLLASLLKALG
HG
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 chain1jcj Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1jcj Observation of covalent intermediates in an enzyme mechanism at atomic resolution.
Resolution1.1 Å
Binding residue
(original residue number in PDB)		K167 T170 G204 G236 A237 S238
Binding residue
(residue number reindexed from 1)		K168 T171 G205 G237 A238 S239
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) D102 K167 L201
Catalytic site (residue number reindexed from 1) D103 K168 L202
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:0006974 DNA damage response
GO:0009264 deoxyribonucleotide catabolic process
GO:0015949 nucleobase-containing small molecule interconversion
GO:0016052 carbohydrate catabolic process
GO:0046386 deoxyribose phosphate catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1jcj, PDBe:1jcj, PDBj:1jcj
PDBsum1jcj
PubMed11598300
UniProtP0A6L0|DEOC_ECOLI Deoxyribose-phosphate aldolase (Gene Name=deoC)

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