Structure of PDB 1jut Chain A Binding Site BS02
Receptor Information
>1jut Chain A (length=264) Species:
562
(Escherichia coli) [
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MKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRC
HLRSIIHELLWFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRA
WPTPDGRHIDQITTVLNQLKNDPDSRRIIVSAWNVGELDKMALAPCHAFF
QFYVADGKLSCQLYQRSCDVFLGLPFNIASYALLVHMMAQQCDLEVGDFV
WTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIFDYRFEDFEIE
GYDPHPGIKAPVAI
Ligand information
Ligand ID
LYD
InChI
InChI=1S/C20H23N5O4/c1-10(2)15(19(28)29)23-17(26)12-6-3-11(4-7-12)5-8-13-9-22-16-14(13)18(27)25-20(21)24-16/h3-4,6-7,9-10,15H,5,8H2,1-2H3,(H,23,26)(H,28,29)(H4,21,22,24,25,27)/t15-/m0/s1
InChIKey
MYENGRJSPURSQB-HNNXBMFYSA-N
SMILES
Software
SMILES
ACDLabs 10.04
O=C(O)C(NC(=O)c1ccc(cc1)CCc2cnc3N=C(NC(=O)c23)N)C(C)C
OpenEye OEToolkits 1.5.0
CC(C)C(C(=O)O)NC(=O)c1ccc(cc1)CCc2c[nH]c3c2C(=O)NC(=N3)N
CACTVS 3.341
CC(C)[C@H](NC(=O)c1ccc(CCc2c[nH]c3N=C(N)NC(=O)c23)cc1)C(O)=O
OpenEye OEToolkits 1.5.0
CC(C)[C@@H](C(=O)O)NC(=O)c1ccc(cc1)CCc2c[nH]c3c2C(=O)NC(=N3)N
CACTVS 3.341
CC(C)[CH](NC(=O)c1ccc(CCc2c[nH]c3N=C(N)NC(=O)c23)cc1)C(O)=O
Formula
C20 H23 N5 O4
Name
2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-3-METHYL-BUTYRIC ACID;
LY338529
ChEMBL
DrugBank
DB08131
ZINC
ZINC000005882138
PDB chain
1jut Chain A Residue 303 [
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Receptor-Ligand Complex Structure
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PDB
1jut
Multi-targeted antifolates aimed at avoiding drug resistance form covalent closed inhibitory complexes with human and Escherichia coli thymidylate synthases.
Resolution
2.7 Å
Binding residue
(original residue number in PDB)
W80 W83 D169 L172 G173 F176
Binding residue
(residue number reindexed from 1)
W80 W83 D169 L172 G173 F176
Annotation score
1
Binding affinity
PDBbind-CN
: -logKd/Ki=7.32,Ki=47.7nM
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
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Cellular Component
External links
PDB
RCSB:1jut
,
PDBe:1jut
,
PDBj:1jut
PDBsum
1jut
PubMed
11697906
UniProt
P0A884
|TYSY_ECOLI Thymidylate synthase (Gene Name=thyA)
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