Structure of PDB 4xsc Chain B Binding Site BS01

Receptor Information
>4xsc Chain B (length=284) 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]
GFTLTGELQYLKQVDDILRYGVRKRDRTGIGTLSLFGMQARYNLRNEFPL
LTTKRVFWRAVVEELLWFIRGSTDSKELAAKDIHIWDIYGSSKFLNRNGF
HKRHTGDLGPIYGFQWRHFGAEYKDCQSNYLQQGIDQLQTVIDTIKTNPE
SRRMIISSWNPKDIPLMVLPPCHTLCQFYVANGELSCQVYQRSGDMGLGV
PFNIAGYALLTYIVAHVTGLKTGDLIHTMGDAHIYLNHIDALKVQLARSP
KPFPCLKIIRNVTDINDFKWDDFQLDGYNPHPPL
Ligand information
Ligand IDBVP
InChIInChI=1S/C11H14BrN2O8P/c12-2-1-6-4-14(11(17)13-10(6)16)9-3-7(15)8(22-9)5-21-23(18,19)20/h1-2,4,7-9,15H,3,5H2,(H,13,16,17)(H2,18,19,20)/b2-1+/t7-,8+,9+/m0/s1
InChIKeyLKWCVKAHHUJPQO-PIXDULNESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)\C=C\Br)COP(=O)(O)O)O
CACTVS 3.341O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C=CBr)C(=O)NC2=O
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=C(C(=O)NC2=O)C=CBr)COP(=O)(O)O)O
CACTVS 3.341O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(\C=C\Br)C(=O)NC2=O
ACDLabs 10.04Br[C@H]=CC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O
FormulaC11 H14 Br N2 O8 P
Name(E)-5-(2-BROMOVINYL)-2'-DEOXYURIDINE-5'-MONOPHOSPHATE;
BVDU-MP
ChEMBLCHEMBL1231519
DrugBankDB04438
ZINC
PDB chain4xsc Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xsc 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.
Resolution2.901 Å
Binding residue
(original residue number in PDB)		R163 R164
Binding residue
(residue number reindexed from 1)		R152 R153
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) E75 W97 Y123 C183 R203 D206
Catalytic site (residue number reindexed from 1) E64 W86 Y112 C172 R192 D195
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4xsc, PDBe:4xsc, PDBj:4xsc
PDBsum4xsc
PubMed26630264
UniProtQ4JQW2|TYSY_VZVO Thymidylate synthase (Gene Name=ORF13)

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