Structure of PDB 5ioq Chain B Binding Site BS03

Receptor Information
>5ioq Chain B (length=210) Species: 243274 (Thermotoga maritima MSB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKIDILDKGFVELVDVMGNDLSAVRAARVSFDEERDRHLIEYLMKHGHET
PFEHIVFTFHVKAPIFVARQWFRHRIASYNELSGRYSKLSYEFYIPSPER
LEGYKTTIPPERVTEKISEIVDKAYRTYLELIESGVPREVARIVLPLNLY
TRFFWTVNARSLMNFLNLRADSHAQWEIQQYALAIARIFKEKCPWTFEAF
LKYAYKGDIL
Ligand information
Ligand IDDUR
InChIInChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
InChIKeyMXHRCPNRJAMMIM-SHYZEUOFSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1NC(=O)N(C=C1)C2OC(C(O)C2)CO
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=CC(=O)NC2=O)CO)O
CACTVS 3.341OC[CH]1O[CH](C[CH]1O)N2C=CC(=O)NC2=O
CACTVS 3.341OC[C@H]1O[C@H](C[C@@H]1O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O
FormulaC9 H12 N2 O5
Name2'-DEOXYURIDINE
ChEMBLCHEMBL353955
DrugBankDB02256
ZINCZINC000000155696
PDB chain5ioq Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ioq Deprotonations in the Reaction of Flavin-Dependent Thymidylate Synthase.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		Q75 R78 R174
Binding residue
(residue number reindexed from 1)		Q70 R73 R169
Annotation score2
Binding affinityMOAD: Kd=78uM
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
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Biological Process
External links
PDB RCSB:5ioq, PDBe:5ioq, PDBj:5ioq
PDBsum5ioq
PubMed27214228
UniProtQ9WYT0|THYX_THEMA Flavin-dependent thymidylate synthase (Gene Name=thyX)

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