Structure of PDB 1e2l Chain B Binding Site BS01

Receptor Information
>1e2l 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
TIANIFTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHIGG
EAGSPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLP
GTNIVLGALPEDRHIDRLAKRLDLAMLAAIRRVYGLLANTVRYLQCGGSW
REDWGQLSGPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDV
LAKRLRSMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDL
ARTFAREMGE
Ligand information
Ligand IDTMC
InChIInChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)8-2-9(16)12(5-15)3-7(8)12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8+,9+,12+/m1/s1
InChIKeyNOWRLNPOENZFHP-ARHDFHRDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C3(C2C3)CO)O
ACDLabs 10.04O=C1C(=CN(C(=O)N1)C3C2C(CO)(C2)C(O)C3)C
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@]3([C@@H]2C3)CO)O
CACTVS 3.341CC1=CN([CH]2C[CH](O)[C]3(CO)C[CH]23)C(=O)NC1=O
CACTVS 3.341CC1=CN([C@H]2C[C@H](O)[C@]3(CO)C[C@H]23)C(=O)NC1=O
FormulaC12 H16 N2 O4
Name1-[4-HYDROXY-5-(HYDROXYMETHYL)BICYCLO[3.1.0]HEX-2-YL]-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE;
(N)-METHANOCARBA-THYMIDINE
ChEMBLCHEMBL146673
DrugBankDB17805
ZINCZINC000003834174
PDB chain1e2l 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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PDB1e2l Kinetics and Crystal Structure of the Wild-Type and the Engineered Y101F Mutant of Herpes Simplex Virus Type 1 Thymidine Kinase Interacting with (North)-Methanocarba-Thymidine
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H58 I97 Q125 M128 R163 Y172
Binding residue
(residue number reindexed from 1)		H13 I52 Q80 M83 R114 Y123
Annotation score2
Binding affinityMOAD: Ki=51.5uM
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:1e2l, PDBe:1e2l, PDBj:1e2l
PDBsum1e2l
PubMed10924157
UniProtP0DTH5|KITH_HHV11 Thymidine kinase (Gene Name=TK)

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