Structure of PDB 7jxf Chain A Binding Site BS02

Receptor Information
>7jxf 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
WPTPDGRHIDQITTVLNQLKNDPDSRRIIVSAWNVGELDKMALAPCHAFF
QFYVADGKLSCQLYQRSCDVFLGLPFNIASYALLVHMMAQQCDLEVGDFV
WTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIFDYRFEDFEIE
GYDPHPGIKAPVAI
Ligand information
Ligand IDVMV
InChIInChI=1S/C20H25N7O5/c21-17-16-13(26-20(22)27-17)6-5-12(24-16)9-23-11-3-1-10(2-4-11)18(30)25-14(19(31)32)7-8-15(28)29/h1-4,12,14,23-24H,5-9H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,26,27)/t12-,14-/m0/s1
InChIKeyNJZPEYYRVZHUEO-JSGCOSHPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@@H]2CCc3c(c(nc(n3)N)N)N2
CACTVS 3.385Nc1nc(N)c2N[C@@H](CCc2n1)CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CCc3c(c(nc(n3)N)N)N2
CACTVS 3.385Nc1nc(N)c2N[CH](CCc2n1)CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
ACDLabs 12.01c2(N)nc3CCC(CNc1ccc(C(NC(C(O)=O)CCC(O)=O)=O)cc1)Nc3c(n2)N
FormulaC20 H25 N7 O5
NameN-[4-({[(6S)-2,4-diamino-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl]methyl}amino)benzene-1-carbonyl]-L-glutamic acid
ChEMBL
DrugBank
ZINCZINC000040917430
PDB chain7jxf Chain A Residue 302 [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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PDB7jxf Caught in Action: X-ray Structure of Thymidylate Synthase with Noncovalent Intermediate Analog.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		W83 D169 G173 Y209 K259 A260
Binding residue
(residue number reindexed from 1)		W83 D169 G173 Y209 K259 A260
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) E58 W80 Y94 C146 R166 D169
Catalytic site (residue number reindexed from 1) E58 W80 Y94 C146 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:7jxf, PDBe:7jxf, PDBj:7jxf
PDBsum7jxf
PubMed33829766
UniProtP0A884|TYSY_ECOLI Thymidylate synthase (Gene Name=thyA)

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