Structure of PDB 5emu Chain A Binding Site BS01

Receptor Information
>5emu Chain A (length=248) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLKASSLRALKLMDLTTLNDDDTDEKVIALCHQAKTPVGNTAAICIYPRF
IPIARETLKEQGTPEIRIATVTNFPHGNDDIDIALAETRAAIAWGADEVD
VVFPYRALMAGNEQVGFDLVKACKEACAAANVLLKVIIETGELKDEALIR
KASEISIKAGADFIKTSTGKVAVNATPESARIMMEVIRDMGVEKTVGFKP
AGGVRTAEDAQKYLAIADELFGADWADARHYRFGASSLLASLLKALGH
Ligand information
Ligand ID1BO
InChIInChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
InChIKeyLRHPLDYGYMQRHN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCO
ACDLabs 10.04OCCCC
FormulaC4 H10 O
Name1-BUTANOL;
BUTAN-1-OL
ChEMBLCHEMBL14245
DrugBankDB02145
ZINCZINC000001530354
PDB chain5emu Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5emu Mechanism-based inhibition of an aldolase at high concentrations of its natural substrate acetaldehyde: structural insights and protective strategies.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		C47 K167 K201 H250
Binding residue
(residue number reindexed from 1)		C45 K165 K199 H248
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D102 K167 K201
Catalytic site (residue number reindexed from 1) D100 K165 K199
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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Biological Process
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Cellular Component
External links
PDB RCSB:5emu, PDBe:5emu, PDBj:5emu
PDBsum5emu
PubMed30155096
UniProtP0A6L0|DEOC_ECOLI Deoxyribose-phosphate aldolase (Gene Name=deoC)

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