Structure of PDB 2b8t Chain B Binding Site BS02

Receptor Information
>2b8t Chain B (length=189) Species: 134821 (Ureaplasma parvum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IGWIEFITGPMFAGKTAELIRRLHRLEYADVKYLVFKPKILPSVEVESAP
EILNYIMSNSFNDETKVIGIDEVQFFDDRICEVANILAENGFVVIISGLD
KNFKGEPFGPIAKLFTYADKITKLTAICNECGAEATHSLRKIDGKHADYN
DDIVKIGCQEFYSAVCRHHHKVPNRPYLNSNSEEFIKFF
Ligand information
Ligand IDTHM
InChIInChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
InChIKeyIQFYYKKMVGJFEH-XLPZGREQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O
CACTVS 3.341CC1=CN([CH]2C[CH](O)[CH](CO)O2)C(=O)NC1=O
ACDLabs 10.04O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CO
CACTVS 3.341CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
FormulaC10 H14 N2 O5
NameTHYMIDINE;
DEOXYTHYMIDINE;
2'-DEOXYTHYMIDINE
ChEMBLCHEMBL52609
DrugBankDB04485
ZINCZINC000000025672
PDB chain2b8t Chain B Residue 5970 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2b8t Structure of the substrate complex of thymidine kinase from Ureaplasma urealyticum and investigations of possible drug targets for the enzyme
Resolution2.0 Å
Binding residue
(original residue number in PDB)		E97 L124 N127 F128 F133 I178 V179 K180 I181 G182 Y187
Binding residue
(residue number reindexed from 1)		E72 L99 N102 F103 F108 I153 V154 K155 I156 G157 Y162
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:2b8t, PDBe:2b8t, PDBj:2b8t
PDBsum2b8t
PubMed16336273
UniProtQ9PPP5|KITH_UREPA Thymidine kinase (Gene Name=tdk)

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