Structure of PDB 4xsd Chain D Binding Site BS02

Receptor Information
>4xsd Chain D (length=280) Species: 341980 (Human herpesvirus 3 strain Oka vaccine) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLTGELQYLKQVDDILRYGVRKRDGIGTLSLFGMQARYNLRNEFPLLTTK
RVFWRAVVEELLWFIRGSTDSKELAAKDIHIWDIYGSSKFLNRNGFHKRH
TGDLGPIYGFQWRHFGAEYKDCQSNYLQQGIDQLQTVIDTIKTNPESRRM
IISSWNPKDIPLMVLPPCHTLCQFYVANGELSCQVYQRSGDMGLGVPFNI
AGYALLTYIVAHVTGLKTGDLIHTMGDAHIYLNHIDALKVQLARSPKPFP
CLKIIRNVTDINDFKWDDFQLDGYNPHPPL
Ligand information
Ligand IDUMP
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
ACDLabs 12.01O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O
CACTVS 3.370O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.6C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
CACTVS 3.370O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.6C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
FormulaC9 H13 N2 O8 P
Name2'-DEOXYURIDINE 5'-MONOPHOSPHATE;
DUMP
ChEMBLCHEMBL211312
DrugBankDB03800
ZINCZINC000004228260
PDB chain4xsd Chain D Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xsd Structure of the Varicella Zoster Virus Thymidylate Synthase Establishes Functional and Structural Similarities as the Human Enzyme and Potentiates Itself as a Target of Brivudine.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		C183 R203 S204 G205 D206 N214 H244 Y246
Binding residue
(residue number reindexed from 1)		C168 R188 S189 G190 D191 N199 H229 Y231
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) E75 W97 Y123 C183 R203 D206
Catalytic site (residue number reindexed from 1) E60 W82 Y108 C168 R188 D191
Enzyme Commision number 2.1.1.45: thymidylate synthase.
Gene Ontology
Molecular Function
GO:0004799 thymidylate synthase activity
GO:0008168 methyltransferase activity
GO:0016741 transferase activity, transferring one-carbon groups
Biological Process
GO:0006231 dTMP biosynthetic process
GO:0006235 dTTP biosynthetic process
GO:0009165 nucleotide biosynthetic process
GO:0032259 methylation
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4xsd, PDBe:4xsd, PDBj:4xsd
PDBsum4xsd
PubMed26630264
UniProtQ4JQW2|TYSY_VZVO Thymidylate synthase (Gene Name=ORF13)

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