Structure of PDB 1e2k Chain B Binding Site BS01

Receptor Information
>1e2k Chain B (length=316) 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
EAHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTL
PGTNIVLGALPEDRHIDRLAKRERLDLAMLAAIRRVYGLLANTVRYLQCG
GSWREDWGQLSGTAVPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVF
AWALDVLAKRLRSMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSI
PTICDLARTFAREMGE
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 chain1e2k 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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PDB1e2k 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
Resolution1.7 Å
Binding residue
(original residue number in PDB)		H58 I97 Q125 M128 R163 A168 Y172 E225
Binding residue
(residue number reindexed from 1)		H13 I52 Q80 M83 R115 A120 Y124 E173
Annotation score2
Binding affinityMOAD: Ki=11.4uM
Enzymatic activity
Catalytic site (original residue number in PDB) K62 E83 D162 R163 R220 E225
Catalytic site (residue number reindexed from 1) K17 E38 D114 R115 R172 E173
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:1e2k, PDBe:1e2k, PDBj:1e2k
PDBsum1e2k
PubMed10924157
UniProtP0DTH5|KITH_HHV11 Thymidine kinase (Gene Name=TK)

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