Structure of PDB 1e2m Chain A Binding Site BS01

Receptor Information
>1e2m Chain A (length=305) Species: 10299 (Human alphaherpesvirus 1 strain 17) [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 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 A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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 R163 A168 Y172 R222
Binding residue
(residue number reindexed from 1)		W38 Q75 M78 R109 A114 Y118 R168
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1e2m, PDBe:1e2m, PDBj:1e2m
PDBsum1e2m
PubMed11266595
UniProtP0DTH5|KITH_HHV11 Thymidine kinase (Gene Name=TK)

[Back to BioLiP]