Structure of PDB 8qbl Chain F Binding Site BS04

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 402 [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)		F128 S133 F134 I135 N136 Y137
Binding residue
(residue number reindexed from 1)		F126 S131 F132 I133 N134 Y135
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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