Structure of PDB 4fzb Chain J Binding Site BS03

Receptor Information
>4fzb Chain J (length=179) Species: 10506 (Paramecium bursaria Chlorella virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSAKLISVTKPVVEGVNTAEELIAYAARVSNKTASGLLKYCIRHKHWSIF
ETAFMTLELKTSRGIAAQVLRHRSFHFQEFSQRYAQTWWATEQEKLYAQS
MELYNKALEKGIAKECARFILPLSTPTTIYMSGTIRDWIHYIELRTSNGT
QREHIDLANACKEIFIKEFPSIAKALDWV
Ligand information
Ligand ID0VJ
InChIInChI=1S/C18H14O4/c1-22-12-8-6-11(7-9-12)10-15-16(19)13-4-2-3-5-14(13)17(20)18(15)21/h2-9,21H,10H2,1H3
InChIKeyDKOJAMITDVVFPR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1ccc(cc1)CC2=C(C(=O)c3ccccc3C2=O)O
ACDLabs 12.01O=C2c1c(cccc1)C(=O)C(O)=C2Cc3ccc(OC)cc3
CACTVS 3.370COc1ccc(CC2=C(O)C(=O)c3ccccc3C2=O)cc1
FormulaC18 H14 O4
Name2-hydroxy-3-(4-methoxybenzyl)naphthalene-1,4-dione
ChEMBLCHEMBL1301756
DrugBank
ZINC
PDB chain4fzb Chain J 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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PDB4fzb Mechanistic and structural basis for inhibition of thymidylate synthase ThyX.
Resolution2.59 Å
Binding residue
(original residue number in PDB)		Q75 R182 G186 Q188
Binding residue
(residue number reindexed from 1)		Q68 R145 G149 Q151
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.148: thymidylate synthase (FAD).
Gene Ontology
Molecular Function
GO:0004799 thymidylate synthase activity
GO:0008168 methyltransferase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0050797 thymidylate synthase (FAD) activity
GO:0070402 NADPH binding
Biological Process
GO:0006231 dTMP biosynthetic process
GO:0006235 dTTP biosynthetic process
GO:0009165 nucleotide biosynthetic process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4fzb, PDBe:4fzb, PDBj:4fzb
PDBsum4fzb
PubMed23155486
UniProtO41156|THYX_PBCV1 Probable flavin-dependent thymidylate synthase (Gene Name=A674R)

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