Structure of PDB 1e2l Chain A Binding Site BS01

Receptor Information
>1e2l Chain A (length=304) Species: 10299 (Human alphaherpesvirus 1 strain 17) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPTLLRVYIDGPHGMGKTTTTQLLDIVYVPEPMTYWRVLGASETIANIFT
TQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHIGGEAGSPPP
ALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVL
GALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQCGGSW
REDWGQLSGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLR
SMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAR
EMGE
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 A 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 R222
Binding residue
(residue number reindexed from 1)		H13 I45 Q73 M76 R108 Y117 R167
Annotation score2
Binding affinityMOAD: Ki=51.5uM
PDBbind-CN: -logKd/Ki=4.29,Ki=51.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) K62 E83 D162 R163
Catalytic site (residue number reindexed from 1) K17 E31 D107 R108
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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