Structure of PDB 5uds Chain B Binding Site BS01

Receptor Information
>5uds Chain B (length=244) Species: 220668 (Lactiplantibacillus plantarum WCFS1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATLATKKATLVAALKDLQRVTVAFSGGIDSTLVLKMALDVLGRDNVTAVV
ANSELFTDEEFDKAMSLAEELGANVQGTTLDYLSDDHIKNNTPDSWYYAK
KMFYSRLNDIAANNGSAAVLDGMIKNAGARSLLQEADFFKTDVRALAQEL
GLTNWNKVASCSVSSRFPYGTTLTHDNIAQVMAAEKYLRSLGFPTVRVRF
HNDIARIELPEARIGDFLVFNDRVNRQLQSLGFRYVTLDLGGFR
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain5uds Chain B Residue 501 [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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PDB5uds Structural insights into the catalytic mechanism of a sacrificial sulfur insertase of the N-type ATP pyrophosphatase family, LarE.
Resolution2.37 Å
Binding residue
(original residue number in PDB)		A24 F25 S26 G28 D30 S31 A52 F104 D122 G123
Binding residue
(residue number reindexed from 1)		A23 F24 S25 G27 D29 S30 A51 F103 D121 G122
Annotation score5
Enzymatic activity
Enzyme Commision number 4.4.1.37: pyridinium-3,5-bisthiocarboxylic acid mononucleotide synthase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016783 sulfurtransferase activity
GO:0016829 lyase activity

View graph for
Molecular Function
External links
PDB RCSB:5uds, PDBe:5uds, PDBj:5uds
PDBsum5uds
PubMed28784764
UniProtF9UST4|LARE_LACPL Pyridinium-3,5-bisthiocarboxylic acid mononucleotide synthase (Gene Name=larE)

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