Structure of PDB 7vtg Chain B Binding Site BS01

Receptor Information
>7vtg Chain B (length=300) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKDYVVIIGSANIDVAGYSHESDANPGKIKFTPGGVGRNIAQNLALLGNK
AWLLSAVGSDFYGQSLLTQTNQSGVYVDKCLIVPGENTSSYLSLLDEMLV
AINDMNISNAITAEYLAQHREFIQRAKVIVADCNISEEALAWILDNAANV
PVFVDPVSAWKCVKVRDRLNQIHTLKPNRLEAETLSGIALSGRDDVAKVA
AWFHQHGLNRLVLSMGGDGVYYSDIRGENGWSAPIKTNVINVTGAGDAMM
AGLASCWVDGMPFAESVRFAQGCSSMALSCEYTNNPDLSIANVISLVENA
Ligand information
Ligand IDFJF
InChIInChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1
InChIKeyPTJWIQPHWPFNBW-GBNDHIKLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH]1O)C2=CNC(=O)NC2=O
OpenEye OEToolkits 2.0.7C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)CO)O)O
OpenEye OEToolkits 2.0.7C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C2=CNC(=O)NC2=O
FormulaC9 H12 N2 O6
Name5-[(2~{S},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1~{H}-pyrimidine-2,4-dione
ChEMBLCHEMBL3144027
DrugBank
ZINCZINC000004095788
PDB chain7vtg Chain B Residue 401 [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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PDB7vtg Substrate-binding loop interactions with pseudouridine trigger conformational changes that promote catalytic efficiency of pseudouridine kinase PUKI.
Resolution1.89859 Å
Binding residue
(original residue number in PDB)		N14 D16 G40 G41 V42 N45 Y97 N112 M114 N143 K170 D256
Binding residue
(residue number reindexed from 1)		N12 D14 G34 G35 V36 N39 Y91 N103 M105 N134 K161 D247
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.83: pseudouridine kinase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0016772 transferase activity, transferring phosphorus-containing groups
GO:0050225 pseudouridine kinase activity
Biological Process
GO:0016310 phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7vtg, PDBe:7vtg, PDBj:7vtg
PDBsum7vtg
PubMed35346685
UniProtP30235|PSUK_ECOLI Pseudouridine kinase (Gene Name=psuK)

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