Structure of PDB 1ki3 Chain B Binding Site BS01

Receptor Information
>1ki3 Chain B (length=308) Species: 10299 (Human alphaherpesvirus 1 strain 17) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPTLLRVYIDGPHGMGKTTTTQLLVALDIVYVPEPMTYWRVLGASETIAN
IYTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHIGGEAGS
APPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGT
NIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQC
GGSWREDWGQLAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLA
KRLRSMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLAR
TFAREMGE
Ligand information
Ligand IDPE2
InChIInChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
InChIKeyJNTOCHDNEULJHD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1c2ncn(c2N=C(N1)N)CCC(CO)CO
OpenEye OEToolkits 1.5.0c1nc2c(n1CCC(CO)CO)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(CCC(CO)CO)cnc2C(=O)N1
FormulaC10 H15 N5 O3
Name9-(4-HYDROXY-3-(HYDROXYMETHYL)BUT-1-YL)GUANINE
ChEMBLCHEMBL1540
DrugBankDB00299
ZINCZINC000000001899
PDB chain1ki3 Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ki3 Exploring the active site of herpes simplex virus type-1 thymidine kinase by X-ray crystallography of complexes with aciclovir and other ligands.
Resolution2.37 Å
Binding residue
(original residue number in PDB)		H58 E83 W88 I100 Y101 Q125 M128 Y172 R176 E225
Binding residue
(residue number reindexed from 1)		H13 E34 W39 I51 Y52 Q76 M79 Y121 R125 E174
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 D111 R112 R169 R171 E174
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:1ki3, PDBe:1ki3, PDBj:1ki3
PDBsum1ki3
PubMed9715911
UniProtP0DTH5|KITH_HHV11 Thymidine kinase (Gene Name=TK)

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