Structure of PDB 5udt Chain C Binding Site BS01

Receptor Information
>5udt Chain C (length=256) Species: 220668 (Lactiplantibacillus plantarum WCFS1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLATKKATLVAALKDLQRVTVAFSGGIDSTLVLKMALDVLGRDNVTAVVA
NSELFTDEEFDKAMSLAEELGANVQGTTLDYLSDDHIKNNTPDSWYYAKK
MFYSRLNDIAANNGSAAVLDGMIKNDENDYRPGLKARSEAGARSLLQEAD
FFKTDVRALAQELGLTNWNKVASCSVSSRFPYGTTLTHDNIAQVMAAEKY
LRSLGFPTVRVRFHNDIARIELPEARIGDFLVFNDRVNRQLQSLGFRYVT
LDLGGF
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain5udt Chain C 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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PDB5udt Structural insights into the catalytic mechanism of a sacrificial sulfur insertase of the N-type ATP pyrophosphatase family, LarE.
Resolution3.188 Å
Binding residue
(original residue number in PDB)		A24 F25 S26 A52 K101 F104 D122 G123 R133
Binding residue
(residue number reindexed from 1)		A22 F23 S24 A50 K99 F102 D120 G121 R131
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:5udt, PDBe:5udt, PDBj:5udt
PDBsum5udt
PubMed28784764
UniProtF9UST4|LARE_LACPL Pyridinium-3,5-bisthiocarboxylic acid mononucleotide synthase (Gene Name=larE)

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