Structure of PDB 1aob Chain A Binding Site BS01

Receptor Information
>1aob Chain A (length=264) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRC
HLRSIIHELLWFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRA
WPTPDGRHIDQITTVLNQLKNDPDSRRIIVSAWNVGELDKMALAPCHAFF
QFYVADGKLSCQLYQRSCDVFLGLPFNIASYALLVHMMAQQCDLEVGDFV
WTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIFDYRFEDFEIE
GYDPHPGIKAPVAI
Ligand information
Ligand IDDDU
InChIInChI=1S/C9H12N2O4/c1-5-6(12)4-8(15-5)11-3-2-7(13)10-9(11)14/h2-3,5-6,8,12H,4H2,1H3,(H,10,13,14)/t5-,6+,8-/m1/s1
InChIKeyFDCFKLBIAIKUKB-GKROBHDKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H]1[C@H](C[C@@H](O1)N2C=CC(=O)NC2=O)O
CACTVS 3.341C[C@H]1O[C@H](C[C@@H]1O)N2C=CC(=O)NC2=O
CACTVS 3.341C[CH]1O[CH](C[CH]1O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.5.0CC1C(CC(O1)N2C=CC(=O)NC2=O)O
ACDLabs 10.04O=C1NC(=O)N(C=C1)C2OC(C(O)C2)C
FormulaC9 H12 N2 O4
Name2'-5'DIDEOXYURIDINE
ChEMBL
DrugBankDB03274
ZINCZINC000003870698
PDB chain1aob 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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PDB1aob The additivity of substrate fragments in enzyme-ligand binding.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		C146 S167 C168 D169 N177 H207
Binding residue
(residue number reindexed from 1)		C146 S167 C168 D169 N177 H207
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) E58 W80 Y94 C146 R166 D169 P175
Catalytic site (residue number reindexed from 1) E58 W80 Y94 C146 R166 D169 P175
Enzyme Commision number 2.1.1.45: thymidylate synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003723 RNA binding
GO:0004799 thymidylate synthase activity
GO:0008168 methyltransferase activity
GO:0016741 transferase activity, transferring one-carbon groups
GO:0042803 protein homodimerization activity
Biological Process
GO:0006231 dTMP biosynthetic process
GO:0006235 dTTP biosynthetic process
GO:0006417 regulation of translation
GO:0009165 nucleotide biosynthetic process
GO:0009314 response to radiation
GO:0032259 methylation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1aob, PDBe:1aob, PDBj:1aob
PDBsum1aob
PubMed9687366
UniProtP0A884|TYSY_ECOLI Thymidylate synthase (Gene Name=thyA)

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