Structure of PDB 1axw Chain B Binding Site BS03
Receptor Information
>1axw Chain B (length=264) Species:
562
(Escherichia coli) [
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MKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRC
HLRSIIHELLWFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRA
WPTPDGRHIDQITTVLNQLKNDPDSRRIIVSAWNVGELDKMALAPCHAFF
QFYVADGKLSCQLYQRSCDVFLGLPFNIASYALLVHMMAQQCDLEVGDFV
WTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIFDYRFEDFEIE
GYDPHPGIKAPVAI
Ligand information
Ligand ID
MTX
InChI
InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
InChIKey
FBOZXECLQNJBKD-ZDUSSCGKSA-N
SMILES
Software
SMILES
CACTVS 3.341
CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
CACTVS 3.341
CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0
CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
ACDLabs 10.04
O=C(O)C(NC(=O)c1ccc(cc1)N(C)Cc2nc3c(nc2)nc(nc3N)N)CCC(=O)O
OpenEye OEToolkits 1.5.0
CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
Formula
C20 H22 N8 O5
Name
METHOTREXATE
ChEMBL
CHEMBL34259
DrugBank
DB00563
ZINC
ZINC000001529323
PDB chain
1axw Chain B Residue 733 [
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Receptor-Ligand Complex Structure
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PDB
1axw
Structure, Multiple Site Binding, and Segmental Accommodation in Thymidylate Synthase on Binding Dump and an Anti-Folate
Resolution
1.7 Å
Binding residue
(original residue number in PDB)
K48 H51 I79 W83 D169 L172 G173 I258 A263
Binding residue
(residue number reindexed from 1)
K48 H51 I79 W83 D169 L172 G173 I258 A263
Annotation score
2
Binding affinity
BindingDB: IC50=90000nM
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
View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB
RCSB:1axw
,
PDBe:1axw
,
PDBj:1axw
PDBsum
1axw
PubMed
UniProt
P0A884
|TYSY_ECOLI Thymidylate synthase (Gene Name=thyA)
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