Structure of PDB 1tys Chain A Binding Site BS02

Receptor Information
>1tys 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
WPTPDGRHIDQITTVLNQLKNDPDSRRIIVSAWNVGELDKMALAPSHAFF
QFYVADGKLSCQLYQRSCDVFLGLPFNIASYALLVHMMAQQCDLEVGDFV
WTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIFDYRFEDFEIE
GYDPHPGIKAPVAI
Ligand information
Ligand IDDHF
InChIInChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1
InChIKeyOZRNSSUDZOLUSN-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=NC(=O)C2=C(NCC(=N2)CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)N1
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)NCC2=NC=3C(=O)N=C(NC=3NC2)N)CCC(=O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=NC3=C(NC2)NC(=NC3=O)N
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=NC3=C(NC2)NC(=NC3=O)N
CACTVS 3.341NC1=NC(=O)C2=C(NCC(=N2)CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N1
FormulaC19 H21 N7 O6
NameDIHYDROFOLIC ACID
ChEMBLCHEMBL46294
DrugBankDB02015
ZINCZINC000004228265
PDB chain1tys Chain A Residue 566 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1tys Water-mediated substrate/product discrimination: the product complex of thymidylate synthase at 1.83 A.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H51 I79 W80 W83 D169 G173 F176 V262 A263
Binding residue
(residue number reindexed from 1)		H51 I79 W80 W83 D169 G173 F176 V262 A263
Annotation score4
Binding affinityMOAD: Kd=3.27uM
Enzymatic activity
Catalytic site (original residue number in PDB) E58 W80 Y94 S146 R166 D169
Catalytic site (residue number reindexed from 1) E58 W80 Y94 S146 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1tys, PDBe:1tys, PDBj:1tys
PDBsum1tys
PubMed8312270
UniProtP0A884|TYSY_ECOLI Thymidylate synthase (Gene Name=thyA)

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