Structure of PDB 1aiq Chain B Binding Site BS01
Receptor Information
>1aiq Chain B (length=264) Species:
562
(Escherichia coli) [
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MKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRC
HLRSIIHELLWFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRA
WPTPDGRHIDQITTVLNQLKNDPDSERIIVSAWNVGELDKMALAPCHAFF
QFYVADGKLSCQLYQRSCDVFLGLPFNIASYALLVHMMAQQCDLEVGDFV
WTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIFDYRFEDFEIE
GYDPHPGIKAPVAI
Ligand information
Ligand ID
UMP
InChI
InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
InChIKey
JSRLJPSBLDHEIO-SHYZEUOFSA-N
SMILES
Software
SMILES
ACDLabs 12.01
O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O
CACTVS 3.370
O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.6
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
CACTVS 3.370
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.6
C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
Formula
C9 H13 N2 O8 P
Name
2'-DEOXYURIDINE 5'-MONOPHOSPHATE;
DUMP
ChEMBL
CHEMBL211312
DrugBank
DB03800
ZINC
ZINC000004228260
PDB chain
1aiq Chain B Residue 266 [
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Receptor-Ligand Complex Structure
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PDB
1aiq
Crystal structures of a marginally active thymidylate synthase mutant, Arg 126-->Glu.
Resolution
2.2 Å
Binding residue
(original residue number in PDB)
R21 C146 Q165 R166 S167 C168 D169 N177 H207 Y209
Binding residue
(residue number reindexed from 1)
R21 C146 Q165 R166 S167 C168 D169 N177 H207 Y209
Annotation score
3
Enzymatic activity
Catalytic site (original residue number in PDB)
E58 W80 Y94 C146 R166 D169
Catalytic site (residue number reindexed from 1)
E58 W80 Y94 C146 R166 D169
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
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1aiq
,
PDBe:1aiq
,
PDBj:1aiq
PDBsum
1aiq
PubMed
9416600
UniProt
P0A884
|TYSY_ECOLI Thymidylate synthase (Gene Name=thyA)
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