Structure of PDB 1e2p Chain A Binding Site BS01

Receptor Information
>1e2p Chain A (length=305) Species: 10298 (Human alphaherpesvirus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPTLLRVYIDGPHGMGKTTTTQLLRDDIVYVPEPMTYWRVLGASETIANI
YTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHIGGEAGSP
PALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIV
LGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQCGGS
WREDWGQLSGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRL
RSMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFA
REMGE
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 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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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)		H58 E83 W88 Q125 M128 R163 A168 Y172
Binding residue
(residue number reindexed from 1)		H13 E33 W38 Q75 M78 R109 A114 Y118
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 E33 D108 R109
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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