Structure of PDB 1ki2 Chain B Binding Site BS01

Receptor Information
>1ki2 Chain B (length=312) 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
SHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLP
GTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYL
QCGGSWREDWGQLNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALD
VLAKRLRSMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICD
LARTFAREMGEA
Ligand information
Ligand IDGA2
InChIInChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
InChIKeyIRSCQMHQWWYFCW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=Nc2n(COC(CO)CO)cnc2C(=O)N1
OpenEye OEToolkits 1.5.0c1nc2c(n1COC(CO)CO)N=C(NC2=O)N
ACDLabs 10.04O=C2NC(=Nc1c2ncn1COC(CO)CO)N
FormulaC9 H13 N5 O4
Name9-(1,3-DIHYDROXY-PROPOXYMETHANE)GUANINE
ChEMBLCHEMBL182
DrugBankDB01004
ZINCZINC000000001505
PDB chain1ki2 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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PDB1ki2 Exploring the active site of herpes simplex virus type-1 thymidine kinase by X-ray crystallography of complexes with aciclovir and other ligands.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		W88 I100 Y101 Q125 M128 Y172 R176 R222 E225
Binding residue
(residue number reindexed from 1)		W39 I51 Y52 Q76 M79 Y123 R127 R173 E176
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 D113 R114 R171 R173 E176
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:1ki2, PDBe:1ki2, PDBj:1ki2
PDBsum1ki2
PubMed9715911
UniProtP0DTH5|KITH_HHV11 Thymidine kinase (Gene Name=TK)

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