Structure of PDB 4kas Chain B Binding Site BS01

Receptor Information
>4kas Chain B (length=217) Species: 243274 (Thermotoga maritima MSB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMKIDILDKGFVELVDVMGNDLSAVRAARVSFDDEERDRHLIEYLMKHGD
ETPFEHIVFTFHVKAPIFVARQWFRHRIASYNELSGRYSKLSYEFYIPSP
ERLEGYKTTIPPERVTEKISEIVDKAYRTYLELIESGVPREVARIVLPLN
LYTRFFWTVNARSLMNFLNLRADSHAQWEIQQYALAIARIFKEKCPWTFE
AFLKYAYKGDILKEVQV
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 chain4kas Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kas Flavin-Dependent Thymidylate Synthase as a Drug Target for Deadly Microbes: Mutational Study and a Strategy for Inhibitor Design.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		E86 S88 G89 R90 R147
Binding residue
(residue number reindexed from 1)		E83 S85 G86 R87 R144
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:4kas, PDBe:4kas, PDBj:4kas
PDBsum4kas
PubMed24563811
UniProtQ9WYT0|THYX_THEMA Flavin-dependent thymidylate synthase (Gene Name=thyX)

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