Structure of PDB 8sam Chain A Binding Site BS01

Receptor Information
>8sam Chain A (length=859) Species: 257985 (Bacillus thuringiensis serovar andalousiensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMNTVLELQKLAHDNMLYHRYLKPNSEYYKKIEVIYELNDIPDTYAVFLD
NESVWKHYHVKGSTLPEQGWKIHVTSSLEDSKDVLDKVARLCIDKKIEFK
HLKDKDSFMKMNSKNANRASSGKFITIYPTNNEVFVELLEMISLAIQDFK
KGPYILNDKRWKNSNVFYRYGGFKGIFNEHGEHCIRDKEGNLIKDQRNPF
YQVPDFVKDFDDYLNTINNSRLGKYKIETALSFSNAGGVYLATRKKDNLK
VIIKEARPSAGLDGAAQDALARQKIEYDALKKLKDVSGVVNLIEYFQEWE
HYFLVEEFIEGRDLRQWIAQEFPFFEDNNGMSNHIKDVKMILLQLLDLID
SMHNQGVAMGDLQPANIMVTEDLTVRIIDFETAMPVNSDDRPAMLTTGFV
SHEMKVSGARDWFGFKRLVRYLALPVLTSEDLEGYLQYNHLNWIKENYGY
EFYSFIVDLQEKCDKRIKDYQTFIPKEINLNDQTSDFNLTSIINKLIIGV
ESSLTNDERFINGDIRQFEMNGGKFNFLTGGSGAAFTLTKNKSSIAEVDK
WIQSVLLDNLPLIEEDGLFTGKTGILALLYDKGYKEVVLNELKILKDNIN
QTDISIRSGLSGIGLFVISLYLETENKEYLKLAKDLERMIKLNRAKDKQL
KVKDWMAVDIGVIDGLSGVSLFYSALYSVTQNQKYLEEAEVLIKEDLEST
KKDDVTGVLQTVDNKNRLLPYLSGGSIGVAISIWFLNHVSGQDLYREEMN
SILKLSKTRCTISGGLFDGAGSFLLIPSMVKNDKNREVILNEVLNLLNIF
LIEKNSYYVYPGQFSYRLADDVYTGSSGIILALMGVIKGNPLYWLPLVNS
DEFLARTKV
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 chain8sam Chain A Residue 902 [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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PDB8sam A Protein Kinase Adapted for Lanthipeptide Biosynthesis
Resolution2.15 Å
Binding residue
(original residue number in PDB)		S235 I255 F311 I312 R318 M371 I381
Binding residue
(residue number reindexed from 1)		S232 I252 F308 I309 R315 M368 I378
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
GO:0046872 metal ion binding
Biological Process
GO:0006468 protein phosphorylation
GO:0031179 peptide modification

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8sam, PDBe:8sam, PDBj:8sam
PDBsum8sam
PubMed37901177
UniProtA0A6H0TJ16;
A0A7U1BAR4

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