Structure of PDB 1e2n Chain B Binding Site BS01

Receptor Information
>1e2n Chain B (length=309) Species: 10299 (Human alphaherpesvirus 1 strain 17) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWRVLGASE
TIANIYTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHIGG
EAGSPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLP
GTNIVLGALPEDRHIDRLAKLDLAMLAAIRRVYGLLANTVRYLQCGGSWR
EDWGQLSGPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVL
AKRLRSMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLA
RTFAREMGE
Ligand information
Ligand IDRCA
InChIInChI=1S/C12H16N4O5/c1-5-6(13-10(20)15-8(5)18)3-12(2)7(4-17)14-11(21)16-9(12)19/h7,17H,3-4H2,1-2H3,(H2,13,15,18,20)(H2,14,16,19,21)/t7-,12+/m0/s1
InChIKeyKBBKHMIEEMSXSM-JVXZTZIISA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC1=C(C[C@]2(C)[C@H](CO)NC(=O)NC2=O)NC(=O)NC1=O
ACDLabs 10.04O=C1NC(CO)C(C(=O)N1)(C)CC2=C(C(=O)NC(=O)N2)C
OpenEye OEToolkits 1.5.0CC1=C(NC(=O)NC1=O)C[C@@]2([C@@H](NC(=O)NC2=O)CO)C
OpenEye OEToolkits 1.5.0CC1=C(NC(=O)NC1=O)CC2(C(NC(=O)NC2=O)CO)C
CACTVS 3.341CC1=C(C[C]2(C)[CH](CO)NC(=O)NC2=O)NC(=O)NC1=O
FormulaC12 H16 N4 O5
Name6-{[4-(HYDROXYMETHYL)-5-METHYL-2,6-DIOXOHEXAHYDROPYRIMIDIN-5-YL]METHYL}-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE;
HYDROXYMETHYL-HYDROTHYMYL-THYMINE;
5-[THYMIN-6-YL]METHYL-6-HYDRO-6-HYDROXYMETHYL-THYMINE
ChEMBL
DrugBank
ZINCZINC000003834172
PDB chain1e2n Chain B Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1e2n The Effect of Substrate Binding on the Conformation and Structural Stability of Herpes Simplex Virus Type 1 Thymidine Kinase
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H58 E83 W88 I97 Q125 M128 R163 A168 Y172
Binding residue
(residue number reindexed from 1)		H13 E38 W43 I52 Q80 M83 R114 A119 Y123
Annotation score1
Binding affinityMOAD: Ki=30.9uM
Enzymatic activity
Catalytic site (original residue number in PDB) K62 E83 D162 R163
Catalytic site (residue number reindexed from 1) K17 E38 D113 R114
Enzyme Commision number 2.7.1.21: thymidine kinase.
Gene Ontology
Molecular Function
GO:0004797 thymidine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006230 TMP biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1e2n, PDBe:1e2n, PDBj:1e2n
PDBsum1e2n
PubMed11266595
UniProtP0DTH5|KITH_HHV11 Thymidine kinase (Gene Name=TK)

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