Structure of PDB 1ki7 Chain A Binding Site BS01

Receptor Information
>1ki7 Chain A (length=302) 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
TQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHIGGEAGSAPP
PALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIV
LGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQCGGS
WREDWGQPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRSM
HVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREM
GE
Ligand information
Ligand IDID2
InChIInChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
InChIKeyXQFRJNBWHJMXHO-RRKCRQDMSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(I)C(=O)NC2=O
ACDLabs 10.04IC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)CO
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)I)CO)O
CACTVS 3.341OC[CH]1O[CH](C[CH]1O)N2C=C(I)C(=O)NC2=O
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=C(C(=O)NC2=O)I)CO)O
FormulaC9 H11 I N2 O5
Name5-IODODEOXYURIDINE
ChEMBLCHEMBL788
DrugBankDB00249
ZINCZINC000003834173
PDB chain1ki7 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ki7 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)		H58 E83 W88 Y101 Q125 M128 R163 A168 Y172 R222 E225
Binding residue
(residue number reindexed from 1)		H13 E31 W36 Y49 Q73 M76 R109 A114 Y118 R168 E171
Annotation score3
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 D108 R109 R166 R168 E171
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1ki7, PDBe:1ki7, PDBj:1ki7
PDBsum1ki7
PubMed9715911
UniProtP0DTH5|KITH_HHV11 Thymidine kinase (Gene Name=TK)

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