Structure of PDB 8fmf Chain C Binding Site BS01

Receptor Information
>8fmf Chain C (length=368) Species: 317 (Pseudomonas syringae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTNDETKRIVWTQTAGHCELCGTDLTFDYRAGKPMKWGEVAHILPASPKG
PRGRADHDAEAHTNDTANLMLLCPGCHDKIDRDADGYPENDLSGLHQAYL
ERIRLAATTPDGGRAIPLIVQSQHFQTINDIPVRDLLTAMSAEGLTAFDQ
GIKIAFAAPGPRGRDTTYWQNVKDSVQYELEQQLKRRGGTYGDSPALAVV
GLADIPALMMLGQSIGDRSKRLIFSFHREHLLRWPDQSAEPPSFLFTPPP
NGDGPLALVLSISAQVPVRDVTDALPGARIAELSIPEPSYAMVQNRRVIH
AFRDALQIRLSQLEALTPDPIHVFAAIPAALAIEFGALLTTQHQHTYLIF
DRDKENQDRFTQTLQLGP
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 C 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 F240 R242 S277 A278 Y304 A340 I341 A343 R366
Binding residue
(residue number reindexed from 1)		F125 L202 A203 I205 F226 R228 S263 A264 Y290 A326 I327 A329 R352
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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