Structure of PDB 8qbl Chain F Binding Site BS03

Receptor Information
>8qbl Chain F (length=302) Species: 469008 (Escherichia coli BL21(DE3)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKFTDEQQQQLIGHLTKKGFYRGANIKITIFLCGGDVANHQSWRHQLSQF
LAKFSDVDIFYPEDLFDDLLAGQGQHSLLSLENILAEAVDVIILFPESPG
SFTALGAFSNNENLRRKLICIQDAKFKSKRSFINYGPVRLLRKFNSKSVL
RCSSNELKEMCDSSIDVARKLRLYKKLMASIKKVRKENKVSKDIGNILYA
ERFLLPCIYLLDSVNYRTLCELAFKAIKQDDVLSKIIVRSVVSRLINERK
ILQMTDGYQVTALGASYVRSVFDRKTLDRLRLEIMNFENRRKSTFNYDKI
PY
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 chain8qbl Chain F 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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PDB8qbl Retron-Eco1 assembles NAD + -hydrolyzing filaments that provide immunity against bacteriophages.
Resolution2.66 Å
Binding residue
(original residue number in PDB)		P64 E65 D69 S100 P101 G102
Binding residue
(residue number reindexed from 1)		P62 E63 D67 S98 P99 G100
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0051607 defense response to virus

View graph for
Biological Process
External links
PDB RCSB:8qbl, PDBe:8qbl, PDBj:8qbl
PDBsum8qbl
PubMed38788717
UniProtP0DV88|RIB86_ECOLX Retron Ec86 putative ribosyltransferase/DNA-binding protein (Gene Name=LM2_00875)

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