Structure of PDB 1f4e Chain A Binding Site BS02
Receptor Information
>1f4e Chain A (length=264) Species:
562
(Escherichia coli) [
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MKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRC
HLRSIIHELLWFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRA
WPTPDGRHIDQITTVLNQLKNDPDSRRIIVSAWNVGELDKMALAPCHAFF
QFYVADGKLSCQLYQRSCDVFLGLPFNIASYALLVHMMAQQCDLEVGDFV
WTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIFDYRFEDFEIE
GYDPHPGIKAPVAI
Ligand information
Ligand ID
TPR
InChI
InChI=1S/C12H15NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/m1/s1
InChIKey
CGPHGPCHVUSFFA-LLVKDONJSA-N
SMILES
Software
SMILES
ACDLabs 10.04
O=C(O)C2N(S(=O)(=O)c1ccc(cc1)C)CCC2
CACTVS 3.341
Cc1ccc(cc1)[S](=O)(=O)N2CCC[CH]2C(O)=O
OpenEye OEToolkits 1.5.0
Cc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)O
OpenEye OEToolkits 1.5.0
Cc1ccc(cc1)S(=O)(=O)[N@]2CCC[C@@H]2C(=O)O
CACTVS 3.341
Cc1ccc(cc1)[S](=O)(=O)N2CCC[C@@H]2C(O)=O
Formula
C12 H15 N O4 S
Name
TOSYL-D-PROLINE
ChEMBL
CHEMBL334226
DrugBank
DB02752
ZINC
ZINC000000063280
PDB chain
1f4e Chain A Residue 302 [
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Receptor-Ligand Complex Structure
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PDB
1f4e
Site-directed ligand discovery.
Resolution
1.9 Å
Binding residue
(original residue number in PDB)
Q64 G65 D66
Binding residue
(residue number reindexed from 1)
Q64 G65 D66
Annotation score
1
Binding affinity
MOAD
: Ki=1.1mM
PDBbind-CN
: -logKd/Ki=2.96,Ki=1.1mM
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
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Cellular Component
External links
PDB
RCSB:1f4e
,
PDBe:1f4e
,
PDBj:1f4e
PDBsum
1f4e
PubMed
10944209
UniProt
P0A884
|TYSY_ECOLI Thymidylate synthase (Gene Name=thyA)
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