Structure of PDB 6z9i Chain B Binding Site BS01

Receptor Information
>6z9i Chain B (length=248) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLKASSLRALKLMDLTTLKDDDTDEKVIALCHQAKTPVGNTAAICIYPRF
IPIARKTLKEQGTPEIRIATVTNFPHGNDDIDIALAETRAAIAYGADEVD
VVFPYRALMAGNEQVGFDLVKACKEACAAANVLLKVIIETGELKDEALIR
KASEISIKAGADFIKTSTGKVAVNATPESARIMMEVIRDMGVEKTVGFKP
AGGVRTAEDAQKYLAIADELFGADWADARHYRFGASSLLASLLKALGH
Ligand information
Ligand IDG3H
InChIInChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1
InChIKeyLXJXRIRHZLFYRP-VKHMYHEASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C([C@H](C=O)O)OP(=O)(O)O
OpenEye OEToolkits 1.7.0C(C(C=O)O)OP(=O)(O)O
CACTVS 3.370O[CH](CO[P](O)(O)=O)C=O
ACDLabs 12.01O=P(OCC(O)C=O)(O)O
CACTVS 3.370O[C@H](CO[P](O)(O)=O)C=O
FormulaC3 H7 O6 P
NameGLYCERALDEHYDE-3-PHOSPHATE
ChEMBLCHEMBL1232918
DrugBankDB02263
ZINCZINC000003869936
PDB chain6z9i Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6z9i Substrate specificity of 2-deoxy-D-ribose 5-phosphate aldolase (DERA) assessed by different protein engineering and machine learning methods.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		T170 G204 G205 R207 G236 A237 S238
Binding residue
(residue number reindexed from 1)		T168 G202 G203 R205 G234 A235 S236
Annotation score5
Enzymatic activity
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:6z9i, PDBe:6z9i, PDBj:6z9i
PDBsum6z9i
PubMed33147349
UniProtP0A6L0|DEOC_ECOLI Deoxyribose-phosphate aldolase (Gene Name=deoC)

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