Structure of PDB 1mp3 Chain B Binding Site BS03

Receptor Information
>1mp3 Chain B (length=289) Species: 28901 (Salmonella enterica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKTRKGIILAGGSGTRLYPVTMAVSQQLLPIYDKPMIYYPLSTLMLAGIR
DILIISTPQDTPRFQQLLGDGSQWGLNLQYKVQPSPDGTAQAFIIGEEFI
GHDDCALVLGDNIFYGHDLPKLMEAAVNKESGATVFAYHVNDPERYGVVE
FDQAGTAVSLEEKPLQPKSNYAVTGLYFYDNSVVEMAKNLKPSARGELEI
TDINRIYMEQGRLSVAMMGRGYAWLDTGTHQSLIEASNFIATIEERQGLK
VSCPEEIAFRKNFINAQQVIELAGPLSKNDYGKYLLKMV
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 chain1mp3 Chain B Residue 503 [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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PDB1mp3 Expanding pyrimidine diphosphosugar libraries via structure-based nucleotidylyltransferase engineering
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L9 G11 G12 G14 T15 R16 Q27 Q83 P86 G88 D111
Binding residue
(residue number reindexed from 1)		L9 G11 G12 G14 T15 R16 Q27 Q83 P86 G88 D111
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1mp3, PDBe:1mp3, PDBj:1mp3
PDBsum1mp3
PubMed12374866
UniProtQ9F7G8

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