Structure of PDB 1e2m Chain B Binding Site BS01

Receptor Information
>1e2m Chain B (length=310) 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
GTNIVLGALPEDRHIDRLAKRLDLAMLAAIRRVYGLLANTVRYLQCGGSW
REDWGQLSGPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDV
LAKRLRSMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDL
ARTFAREMGE
Ligand information
Ligand IDHPT
InChIInChI=1S/C8H12N2O3/c1-5-6(3-2-4-11)9-8(13)10-7(5)12/h11H,2-4H2,1H3,(H2,9,10,12,13)
InChIKeyOIEJBPVNLZZLGQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC1=C(CCCO)NC(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=C(NC(=O)NC1=O)CCCO
ACDLabs 10.04O=C1NC(=C(C(=O)N1)C)CCCO
FormulaC8 H12 N2 O3
Name6-HYDROXYPROPYLTHYMINE
ChEMBL
DrugBankDB04139
ZINC
PDB chain1e2m 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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PDB1e2m 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)		W88 Q125 M128 A168 Y172
Binding residue
(residue number reindexed from 1)		W43 Q80 M83 A119 Y123
Annotation score1
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:1e2m, PDBe:1e2m, PDBj:1e2m
PDBsum1e2m
PubMed11266595
UniProtP0DTH5|KITH_HHV11 Thymidine kinase (Gene Name=TK)

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