Structure of PDB 4kat Chain A Binding Site BS05

Receptor Information
>4kat Chain A (length=218) Species: 243274 (Thermotoga maritima MSB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHMKIDILDKGFVELVDVMGNDLSAVRAARVSFDMGLKDEERDRHLIEYL
MKHGHETPFEHIVFTFHVKAPIFVARQWFRHRIASYNELSGRYSKLSYEF
YIPSPERLEGYKTTIPPERVTEKISEIVDKAYRTYLELIESGVPREVARI
VLPLNLYTRFFWTVNARSLMNFLNLKADSHAQWEIQQYALAIARIFKEKC
PWTFEAFLKYAYKGDILK
Ligand information
Ligand IDDU
InChIInChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
InChIKeyJSRLJPSBLDHEIO-SHYZEUOFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
ACDLabs 10.04O=C1NC(=O)N(C=C1)C2OC(C(O)C2)COP(=O)(O)O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
CACTVS 3.341O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
FormulaC9 H13 N2 O8 P
Name2'-DEOXYURIDINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL211312
DrugBankDB03800
ZINCZINC000004228260
PDB chain4kat Chain D Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kat Flavin-Dependent Thymidylate Synthase as a Drug Target for Deadly Microbes: Mutational Study and a Strategy for Inhibitor Design.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		Q75 R78 K174
Binding residue
(residue number reindexed from 1)		Q77 R80 K176
Annotation score3
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:4kat, PDBe:4kat, PDBj:4kat
PDBsum4kat
PubMed24563811
UniProtQ9WYT0|THYX_THEMA Flavin-dependent thymidylate synthase (Gene Name=thyX)

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