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BioLiP

Structure of PDB 1e2p Chain B Binding Site BS01

Receptor Information
>1e2p Chain B (length=310) Species: 10298 (Human alphaherpesvirus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWRVLGASE
TIANIYTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHIGG
EAGSPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLP
GTNIVLGALPEDRHIDRLAKRLDLAMLAAIRRVYGLLANTVRYLQCGGSW
REDWGQLSGPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDV
LAKRLRSMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDL
ARTFAREMGE
Ligand information
Ligand IDCCV
InChIInChI=1S/C9H14N2O4/c1-5-7(2-6(3-12)4-13)10-9(15)11-8(5)14/h6,12-13H,2-4H2,1H3,(H2,10,11,14,15)
InChIKeyCLCPDSJUXHDRGX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1NC(=C(C(=O)N1)C)CC(CO)CO
CACTVS 3.341CC1=C(CC(CO)CO)NC(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=C(NC(=O)NC1=O)CC(CO)CO
FormulaC9 H14 N2 O4
Name6-[3-HYDROXY-2-(HYDROXYMETHYL)PROPYL]-5-METHYL-2,4(1H,3H)-PYRIMIDINEDIONE;
6-(DIHYDROXY-ISOBUTYL)-THYMINE
ChEMBL
DrugBankDB02500
ZINCZINC000002046904
PDB chain1e2p Chain B Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1e2p The Effect of Substrate Binding on the Conformation and Structural Stability of Herpes Simplex Virus Type 1 Thymidine Kinase
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Q125 M128 R163 A168 Y172
Binding residue
(residue number reindexed from 1)		Q80 M83 R114 A119 Y123
Annotation score1
Binding affinityMOAD: Ki=27uM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1e2p, PDBe:1e2p, PDBj:1e2p
PDBsum1e2p
PubMed11266595
UniProtP0DTH5|KITH_HHV11 Thymidine kinase (Gene Name=TK)

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