Structure of PDB 8fmf Chain B Binding Site BS03

Receptor Information
>8fmf Chain B (length=352) Species: 317 (Pseudomonas syringae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTNDETKRIVWTQTAGHCELCGTDLTFDYRAGKPMKWGEVAHILPASPDT
ANLMLLCPGCHDKIDRDADGYPENDLSGLHQAYLERIRLAATTPDGGRAI
PLIVQSQHFQTINDIPVRDLLTAMSAEGLTAFDQGIKIAFAAPGPRGRDT
TYWQNVKDSVQYELEQQLKRRGGTYGDSPALAVVGLADIPALMMLGQSIG
DRSKRLIFSFHREHLLRWPDQSAEPPSFLFTPPPNGDGPLALVLSISAQV
PVRDVTDALPGARIAELSIPEPSYAMVQNRRVIHAFRDALQIRLSQLEAL
TPDPIHVFAAIPAALAIEFGALLTTQHQHTYLIFDRDKENQDRFTQTLQL
GP
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 chain8fmf Chain B 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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PDB8fmf Activation of CBASS-Cap5 endonuclease immune effector by cyclic nucleotides: A view at high resolution
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F139 L216 A217 I219 R242 S277 A278 Y304 A340 I341 P342 A343 R366 F374
Binding residue
(residue number reindexed from 1)		F109 L186 A187 I189 R212 S247 A248 Y274 A310 I311 P312 A313 R336 F344
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:8fmf, PDBe:8fmf, PDBj:8fmf
PDBsum8fmf
PubMed38321146
UniProtA0A2P0QGK5

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