Structure of PDB 4ho3 Chain A Binding Site BS02

Receptor Information
>4ho3 Chain A (length=288) Species: 143495 (Aneurinibacillus thermoaerophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKGIILSGGSGTRLYPLTKVVSKQLLPVYDKPMVYYPLSVLMLAGIKDIL
IISTPEDTPRFEQLLGGGSELGISLSYAVQSSPDGLAQAFIIGEEFIGDD
NVALVLGDNIFYGHGFTELLQRAANRKSGATIFGYNVKDPQRFGVVEFDE
KGKVISIEEKPEEPKSSYAVTGLYFYDNRVVDIAKNITPSARGELEITDV
NKAYLELGELHVELLGRGFAWLDTGTHESLLQASQFIETIEKRQSLKVAC
LEEIAYRMGYISREQLIKLAEPLMKNEYGQYLMNLAHR
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 chain4ho3 Chain A Residue 301 [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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PDB4ho3 Crystal structure of glucose 1-phosphate thymidylyltransferase from Aneurinibacillus thermoaerophilus complexed with thymidine triphosphate
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L43 Y112 G113 H114 G115 F116 T117 E253 I254 R257
Binding residue
(residue number reindexed from 1)		L43 Y112 G113 H114 G115 F116 T117 E253 I254 R257
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.7.24: glucose-1-phosphate thymidylyltransferase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008879 glucose-1-phosphate thymidylyltransferase activity
GO:0016779 nucleotidyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0009058 biosynthetic process
GO:0045226 extracellular polysaccharide biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4ho3, PDBe:4ho3, PDBj:4ho3
PDBsum4ho3
PubMed
UniProtQ9AGY4

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