Structure of PDB 1xbt Chain G Binding Site BS02

Receptor Information
>1xbt Chain G (length=165) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGQIQVILGPMFSGKSTELMRRVRRFQIAQYKCLVIKYAKDTRYSSSEAL
PACLLRDVAQEALGVAVIGIDEGQFFPDIVEFCEAMANAGKTVIVAALDG
TFQRKPFGAILNLVPLAESVVKLTAVCMECFREAAYTKRLGTEKEVEVIG
GADKYHSVCRLCYFK
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 G Residue 7195 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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 E173 V174 G176 Y181
Binding residue
(residue number reindexed from 1)		M11 F12 G14 K15 S16 D41 R43 E72 F75 L98 T101 F102 F107 T137 V146 E147 V148 G150 Y155
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)

[Back to BioLiP]