Structure of PDB 1ki6 Chain A Binding Site BS01

Receptor Information
>1ki6 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
WGQLSARPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRSMHV
FILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGE
Ligand information
Ligand IDAHU
InChIInChI=1S/C10H13IN2O5/c11-6-2-13(10(17)12-9(6)16)5-1-7(15)8(3-14)18-4-5/h2,5,7-8,14-15H,1,3-4H2,(H,12,16,17)/t5-,7-,8+/m0/s1
InChIKeyPJDQVZSBWDEYOF-APQOSEDMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(COC(C1O)CO)N2C=C(C(=O)NC2=O)I
CACTVS 3.341OC[CH]1OC[CH](C[CH]1O)N2C=C(I)C(=O)NC2=O
CACTVS 3.341OC[C@H]1OC[C@H](C[C@@H]1O)N2C=C(I)C(=O)NC2=O
OpenEye OEToolkits 1.5.0C1[C@@H](CO[C@@H]([C@H]1O)CO)N2C=C(C(=O)NC2=O)I
ACDLabs 10.04IC1=CN(C(=O)NC1=O)C2CC(O)C(OC2)CO
FormulaC10 H13 I N2 O5
Name1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(5-IODOURACIL-1-YL)-D-ABABINO-HEXITOL
ChEMBL
DrugBank
ZINCZINC000003805724
PDB chain1ki6 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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PDB1ki6 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 W88 Y101 Q125 M128 Y132 Y172 E225
Binding residue
(residue number reindexed from 1)		H13 W36 Y49 Q73 M76 Y80 Y114 E167
Annotation score2
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
Biological Process
GO:0006230 TMP biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1ki6, PDBe:1ki6, PDBj:1ki6
PDBsum1ki6
PubMed9715911
UniProtP0DTH5|KITH_HHV11 Thymidine kinase (Gene Name=TK)

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