Structure of PDB 1qhi Chain A Binding Site BS01

Receptor Information
>1qhi 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]
MPTLLRVYIDGPHGMGKTTTTQLLDIVYVPEPMTYWRVLGASETIANIYT
TQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHIGGEAPPALT
LIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGAL
PEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQCGGSWRED
WGQLSPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRSMHV
FILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGE
Ligand information
Ligand IDBPG
InChIInChI=1S/C15H17N5O2/c21-9-5-4-8-20-10-16-12-13(20)18-15(19-14(12)22)17-11-6-2-1-3-7-11/h1-3,6-7,10,21H,4-5,8-9H2,(H2,17,18,19,22)
InChIKeyJHBXNPBKSPYOFT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1c3ncn(c3N=C(N1)Nc2ccccc2)CCCCO
CACTVS 3.341OCCCCn1cnc2C(=O)NC(=Nc12)Nc3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)NC2=Nc3c(ncn3CCCCO)C(=O)N2
FormulaC15 H17 N5 O2
Name9-(4-HYDROXYBUTYL)-N2-PHENYLGUANINE
ChEMBLCHEMBL406254
DrugBankDB02495
ZINC
PDB chain1qhi Chain A Residue 1 [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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PDB1qhi Structure to 1.9 A resolution of a complex with herpes simplex virus type-1 thymidine kinase of a novel, non-substrate inhibitor: X-ray crystallographic comparison with binding of aciclovir.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H58 E83 I100 Y101 Q125 M128 Y132 R163 A168 Y172 R176 R222
Binding residue
(residue number reindexed from 1)		H13 E31 I48 Y49 Q73 M76 Y80 R105 A110 Y114 R118 R164
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K62 E83 D162 R163 R220 R222 E225
Catalytic site (residue number reindexed from 1) K17 E31 D104 R105 R162 R164 E167
Enzyme Commision number 2.7.1.21: thymidine kinase.
Gene Ontology
Molecular Function
GO:0004797 thymidine kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0006230 TMP biosynthetic process
GO:0009157 deoxyribonucleoside monophosphate biosynthetic process
GO:0016310 phosphorylation
GO:0071897 DNA biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1qhi, PDBe:1qhi, PDBj:1qhi
PDBsum1qhi
PubMed9989588
UniProtP0DTH5|KITH_HHV11 Thymidine kinase (Gene Name=TK)

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