Structure of PDB 1jg0 Chain B Binding Site BS02

Receptor Information
>1jg0 Chain B (length=263) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKQYLELMQKVLDEGTQKNDATGTGTLSIFGHQMRFNLQDGFPLVTTKRC
HLRSIIHELLWFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRA
WPTPDGAHIDQITTVLNQLKNDPDSRRIIVSAWNVGELDKMALAPCHAFF
QFYVADGKLSCQLYQRSCDVFLGLPFNIASYALLVHMMAQQCDLEVGDFV
WTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIFDYRFEDFEIE
GYDPHPGIKAPVA
Ligand information
Ligand IDDDT
InChIInChI=1S/C33H33N3O7S2/c1-35(2)29-13-5-11-26-24(29)9-7-15-31(26)44(39,40)34-28(33(37)38)21-22-17-19-23(20-18-22)43-45(41,42)32-16-8-10-25-27(32)12-6-14-30(25)36(3)4/h5-20,28,34H,21H2,1-4H3,(H,37,38)/t28-/m0/s1
InChIKeyLUBOPDUYHWABFG-NDEPHWFRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](Cc3ccc(cc3)OS(=O)(=O)c4cccc5c4cccc5N(C)C)C(=O)O
CACTVS 3.341CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H](Cc3ccc(O[S](=O)(=O)c4cccc5c(cccc45)N(C)C)cc3)C(O)=O
ACDLabs 10.04O=S(=O)(Oc1ccc(cc1)CC(C(=O)O)NS(=O)(=O)c3c2cccc(N(C)C)c2ccc3)c5c4cccc(N(C)C)c4ccc5
CACTVS 3.341CN(C)c1cccc2c1cccc2[S](=O)(=O)N[CH](Cc3ccc(O[S](=O)(=O)c4cccc5c(cccc45)N(C)C)cc3)C(O)=O
OpenEye OEToolkits 1.5.0CN(C)c1cccc2c1cccc2S(=O)(=O)NC(Cc3ccc(cc3)OS(=O)(=O)c4cccc5c4cccc5N(C)C)C(=O)O
FormulaC33 H33 N3 O7 S2
NameN,O-DIDANSYL-L-TYROSINE
ChEMBLCHEMBL176072
DrugBankDB03157
ZINCZINC000024640039
PDB chain1jg0 Chain B Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1jg0 Predicting and harnessing protein flexibility in the design of species-specific inhibitors of thymidylate synthase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I55 I79 W83 D169 L172 G173 F176 V262
Binding residue
(residue number reindexed from 1)		I55 I79 W83 D169 L172 G173 F176 V262
Annotation score1
Binding affinityMOAD: ic50=5uM
PDBbind-CN: -logKd/Ki=5.30,IC50=5.0uM
BindingDB: IC50=5.0e+3nM,Ki=1.8e+3nM
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:1jg0, PDBe:1jg0, PDBj:1jg0
PDBsum1jg0
PubMed11590022
UniProtP0A884|TYSY_ECOLI Thymidylate synthase (Gene Name=thyA)

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