Structure of PDB 1p72 Chain A Binding Site BS01

Receptor Information
>1p72 Chain A (length=323) Species: 10331 (Equid alphaherpesvirus 4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMVTIVRIYLDGVYGIGKSTTGRVMASAASGGSPTLYFPEPMAYWRTLF
ETDVISGIYDTQNDAALITAHYQSRFTTPYLILHDHTCTLFGGNSLQRGT
QPDLTLVFDRHPVASTVCFPAARYLLGDMSMCALMAMVATLPREPQGGNI
VVTTLNVEEHIRRLRTRARIGEQIDITLIATLRNVYFMLVNTCHFLRSGR
VWRDGWGELPTSCGAYKHRATQMDAFQERVSPELGDTLFALFKTQELLDD
RGVILEVHAWALDALMLKLRNLNVFSADLSGTPRQCAAVVESLLPLMSST
LSDFDSASALERAARTFNAEMGV
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain1p72 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1p72 Structural basis for the dual thymidine and thymidylate kinase activity of herpes thymidine kinases.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y34 G35 G37 K38 S39 T40 R192 R196 P312
Binding residue
(residue number reindexed from 1)		Y15 G16 G18 K19 S20 T21 R163 R167 P283
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K38 E60 D138 R139 R196 R198 E201
Catalytic site (residue number reindexed from 1) K19 E41 D109 R110 R167 R169 E172
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:1p72, PDBe:1p72, PDBj:1p72
PDBsum1p72
PubMed14527394
UniProtP24425|KITH_EHV4 Thymidine kinase (Gene Name=TK)

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