Structure of PDB 1xx6 Chain A Binding Site BS02

Receptor Information
>1xx6 Chain A (length=178) Species: 272562 (Clostridium acetobutylicum ATCC 824) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YRPKDHGWVEVIVGPMYSGKSEELIRRIRRAKIAKQKIQVFKPEEDVVSH
MGEKEQAVAIKNSREILKYFEEDTEVIAIDEVQFFDDEIVEIVNKIAESG
RRVICAGLDMDFRGKPFGPIPELMAIAEFVDKIQAICVVCGNPATRTQRL
INGKPAFYDDPVMESYEARCRKCHVVPQ
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 chain1xx6 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xx6 X-ray structure of Clostridium acetobutylicum thymidine kinase with ADP. Northeast Structural Genomics Target CAR26.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y18 S19 G20 K21 S22 E23 S57 H58 M59 I144
Binding residue
(residue number reindexed from 1)		Y17 S18 G19 K20 S21 E22 S49 H50 M51 I136
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.21: thymidine kinase.
Gene Ontology
Molecular Function
GO:0004797 thymidine kinase activity
GO:0005524 ATP binding
GO:0008270 zinc ion binding
GO:0016301 kinase activity
GO:0046872 metal ion binding
Biological Process
GO:0006259 DNA metabolic process
GO:0009157 deoxyribonucleoside monophosphate biosynthetic process
GO:0016310 phosphorylation
GO:0046104 thymidine metabolic process
GO:0071897 DNA biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1xx6, PDBe:1xx6, PDBj:1xx6
PDBsum1xx6
PubMed
UniProtQ97F65|KITH_CLOAB Thymidine kinase (Gene Name=tdk)

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