Structure of PDB 8fmg Chain E Binding Site BS03

Receptor Information
>8fmg Chain E (length=369) Species: 317 (Pseudomonas syringae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FNTNDETKRIVWTQTAGHCELCGTDLTFDYRAGKPMKWGEVAHILPASPK
GPRGRADHDAEAHTNDTANLMLLCPGCHDKIDRDADGYPENDLSGLHQAY
LERIRLAATTPDGGRAIPLIVQSQHFQTINDIPVRDLLTAMSAEGLTAFD
QGIKIAFAAPGPRGRDTTYWQNVKDSVQYELEQQLKRRGGTYGDSPALAV
VGLADIPALMMLGQSIGDRSKRLIFSFHREHLLRWPDQSAEPPSFLFTPP
PNGDGPLALVLSISAQVPVRDVTDALPGARIAELSIPEPSYAMVQNRRVI
HAFRDALQIRLSQLEALTPDPIHVFAAIPAALAIEFGALLTTQHQHTYLI
FDRDKENQDRFTQTLQLGP
Ligand information
Ligand IDY4F
InChIInChI=1S/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(32)13-8(40-19)2-38-44(35,36)42-14-11(31)7(1-37-43(33,34)41-13)39-20(14)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
InChIKeyUZFVIESUDFOPOB-XPWFQUROSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](CO[P](O)(=O)O[CH]4[CH]3O)O[CH]5n6cnc7c(N)ncnc67
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5C(C(COP(=O)(O4)O)OC5n6cnc7c6ncnc7N)O)O)O)N
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O[C@@H]5[C@@H]([C@@H](COP(=O)(O4)O)O[C@H]5n6cnc7c6ncnc7N)O)O)O)N
ACDLabs 12.01Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC3C(OC(COP(=O)(O)OC2C1O)C3O)n1cnc2c(N)ncnc21
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@@H]5[C@H](O)[C@@H](CO[P](O)(=O)O[C@H]4[C@H]3O)O[C@H]5n6cnc7c(N)ncnc67
FormulaC20 H24 N10 O12 P2
NameCyclic (adenosine-(2'-5')-monophosphate-adenosine-(3'-5')-monophosphate
ChEMBL
DrugBank
ZINC
PDB chain8fmg Chain E Residue 404 [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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PDB8fmg Activation of CBASS-Cap5 endonuclease immune effector by cyclic nucleotides: A view at high resolution
Resolution1.79 Å
Binding residue
(original residue number in PDB)		H138 F139 L216 A217 I219 F240 R242 S277 A278 Y304 A340 I341 P342 A343 R366
Binding residue
(residue number reindexed from 1)		H125 F126 L203 A204 I206 F227 R229 S264 A265 Y291 A327 I328 P329 A330 R353
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:8fmg, PDBe:8fmg, PDBj:8fmg
PDBsum8fmg
PubMed38321146
UniProtA0A2P0QGK5

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