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BioLiP

Structure of PDB 1e2i Chain A Binding Site BS02

Receptor Information
>1e2i Chain A (length=300) Species: 10299 (Human alphaherpesvirus 1 strain 17) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPTLLRVYIDGPHGMGKTDDIVYVPEPMTYWRVLGASETIANIYTTQHRL
DQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHIGGEAGPPPALTLIF
DRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPED
RHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQCGGSWREDWGQ
LSGTGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRSMHV
FILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGE
Ligand information
Ligand IDARP
InChIInChI=1S/C8H11N5O/c1-5(14)2-13-4-12-6-7(9)10-3-11-8(6)13/h3-5,14H,2H2,1H3,(H2,9,10,11)/t5-/m1/s1
InChIKeyMJZYTEBKXLVLMY-RXMQYKEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](O)Cn1cnc2c(N)ncnc12
CACTVS 3.341C[C@@H](O)Cn1cnc2c(N)ncnc12
OpenEye OEToolkits 1.5.0CC(Cn1cnc2c1ncnc2N)O
OpenEye OEToolkits 1.5.0C[C@H](Cn1cnc2c1ncnc2N)O
ACDLabs 10.04n1c(c2ncn(c2nc1)CC(O)C)N
FormulaC8 H11 N5 O
Name9-HYDROXYPROPYLADENINE, R-ISOMER
ChEMBL
DrugBankDB02765
ZINCZINC000002046906
PDB chain1e2i Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1e2i Nucleoside Binding Site of Herpes Simplex Type 1 Thymidine Kinase Analyzed by X-Ray Crystallography
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H58 Q125 M128 A168 Y172 R222
Binding residue
(residue number reindexed from 1)		H13 Q68 M71 A107 Y111 R161
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K62 E83 D162 R163 R220 E225
Catalytic site (residue number reindexed from 1) K17 E26 D101 R102 R159 E164
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:1e2i, PDBe:1e2i, PDBj:1e2i
PDBsum1e2i
PubMed11056041
UniProtP0DTH5|KITH_HHV11 Thymidine kinase (Gene Name=TK)

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