Structure of PDB 4fzb Chain I Binding Site BS03

Receptor Information
>4fzb Chain I (length=193) Species: 10506 (Paramecium bursaria Chlorella virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSAKLISVTKPVVEGVNTAEELIAYAARVSNTASGLLKYCIRHKHWSIFE
TAFMTLELKTSRGIAAQVLRHRSFHFQEFSQRYASVMETPPPHQARPEDD
QTWWATEQEKLYAQSMELYNKALEKGIAKECARFILPLSTPTTIYMSGTI
RDWIHYIELRTSNGTQREHIDLANACKEIFIKEFPSIAKALDW
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 I Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		E86 F87 S88 Q89 R90 E152
Binding residue
(residue number reindexed from 1)		E78 F79 S80 Q81 R82 E130
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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