Structure of PDB 8spo Chain E Binding Site BS03

Receptor Information
>8spo Chain E (length=380) Species: 429344 (Maribacter polysiphoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RNKIFISHATPDDNDFTRWLALKLIGLGYEVWCDILFLDKGVDFWSNIEK
VIREDTCKFLLVSSSYSNQREGVLKELAVAAKVKKQLKDDKFIIPLAIDE
QLSYDDINIDIVRLNAIDFKMSWARGLKDILEAFEKQKVPKEVADASKSN
LLYQQIFLVIEKEEIYDSNWLSILSFPEELRVRELTFPAVRYKNYLCTIR
IPTEEILSGSYDSNFIRNAECKRLIVQLLNKAFELRMKDKEVQEYEMSNK
TAYWLEKGKLEKDKFEKTMLVGKQKDKNWHFAISGASKLYPFPVLMISSH
IFFTADGKKLIDSSSVQHSSRRRQGKNWWNNTWRTKLLAFIKYLSDDDTS
FYLEMGSEEKVFVSNEPVKFKGNVSYNIPE
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain8spo Chain E 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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PDB8spo Oligomerization-mediated activation of a short prokaryotic Argonaute.
Resolution2.98 Å
Binding residue
(original residue number in PDB)		I7 H9 T11 W33 C34 D35 F45 W46 I49 R71
Binding residue
(residue number reindexed from 1)		I6 H8 T10 W32 C33 D34 F44 W45 I48 R70
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0007165 signal transduction

View graph for
Biological Process
External links
PDB RCSB:8spo, PDBe:8spo, PDBj:8spo
PDBsum8spo
PubMed37494956
UniProtA0A316E683

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