Structure of PDB 1xbt Chain E Binding Site BS02

Receptor Information
>1xbt Chain E (length=160) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGQIQVILGPMFSGKSTELMRRVRRFQIAQYKCLVIKYAKDTRALPACLL
RDVAQEALGVAVIGIDEGQFFPDIVEFCEAMANAGKTVIVAALDGTFQRK
PFGAILNLVPLAESVVKLTAVCMECFREAAYTKRLGTEKEVEVIGGADKY
HSVCRLCYFK
Ligand information
Ligand IDTTP
InChIInChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
InChIKeyNHVNXKFIZYSCEB-XLPZGREQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O
CACTVS 3.341CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
CACTVS 3.341CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
FormulaC10 H17 N2 O14 P3
NameTHYMIDINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL363559
DrugBankDB02452
ZINCZINC000008215959
PDB chain1xbt Chain E Residue 5195 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1xbt Structures of thymidine kinase 1 of human and mycoplasmic origin
Resolution2.4 Å
Binding residue
(original residue number in PDB)		M28 F29 G31 K32 S33 D58 R60 E98 F101 L124 T127 F128 F133 T163 V172 V174 I175 G176 Y181
Binding residue
(residue number reindexed from 1)		M11 F12 G14 K15 S16 D41 R43 E67 F70 L93 T96 F97 F102 T132 V141 V143 I144 G145 Y150
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.1.21: thymidine kinase.
Gene Ontology
Molecular Function
GO:0004797 thymidine kinase activity
GO:0005524 ATP binding

View graph for
Molecular Function
External links
PDB RCSB:1xbt, PDBe:1xbt, PDBj:1xbt
PDBsum1xbt
PubMed15611477
UniProtP04183|KITH_HUMAN Thymidine kinase, cytosolic (Gene Name=TK1)

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