Structure of PDB 2ki5 Chain B Binding Site BS01

Receptor Information
>2ki5 Chain B (length=304) Species: 10298 (Human alphaherpesvirus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPTLLRVYIDGPHGMGKTTTTQLLVALDIVYVPEPMTYWRVLGASETIAN
IYTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHIGGEAPP
ALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVL
GALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQCGGSW
REDWGQLAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLR
SMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAR
EMGE
Ligand information
Ligand IDAC2
InChIInChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)
InChIKeyMKUXAQIIEYXACX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc2c(n1COCCO)N=C(NC2=O)N
ACDLabs 10.04O=C1c2ncn(c2N=C(N1)N)COCCO
CACTVS 3.341NC1=Nc2n(COCCO)cnc2C(=O)N1
FormulaC8 H11 N5 O3
Name9-HYROXYETHOXYMETHYLGUANINE
ChEMBLCHEMBL184
DrugBankDB00787
ZINCZINC000001530555
PDB chain2ki5 Chain B Residue 2 [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]
PDB2ki5 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)		I97 I100 Y101 Q125 M128 Y172 R222
Binding residue
(residue number reindexed from 1)		I48 I51 Y52 Q76 M79 Y117 R167
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 E34 D107 R108 R165 R167 E170
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:2ki5, PDBe:2ki5, PDBj:2ki5
PDBsum2ki5
PubMed9989588
UniProtP0DTH5|KITH_HHV11 Thymidine kinase (Gene Name=TK)

[Back to BioLiP]