Structure of PDB 7bxo Chain E Binding Site BS01

Receptor Information
>7bxo Chain E (length=125) Species: 211586 (Shewanella oneidensis MR-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLNENKIIKLLRDNIPKLQLIYLFGSYSQGTQHRNSDIDIAVLAADTLDN
IARWELAQKLASALDSDVDLVDLRSASTVLCQQVVTQGKQLWGTQQDDEL
FAVKTISMYQHLQAERQAIIDDVMA
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain7bxo Chain E Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7bxo Novel polyadenylylation-dependent neutralization mechanism of the HEPN/MNT toxin/antitoxin system.
Resolution2.77 Å
Binding residue
(original residue number in PDB)		F26 G27 S28 H35 S38 D39 D41 Q85 Q89
Binding residue
(residue number reindexed from 1)		F24 G25 S26 H33 S36 D37 D39 Q83 Q87
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.7.108: protein adenylyltransferase.
Gene Ontology
Molecular Function
GO:0003674 molecular_function
GO:0003677 DNA binding
GO:0005524 ATP binding
GO:0016779 nucleotidyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0008150 biological_process
Cellular Component
GO:0005575 cellular_component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7bxo, PDBe:7bxo, PDBj:7bxo
PDBsum7bxo
PubMed33045733
UniProtQ8ECH7|MNTA_SHEON Protein adenylyltransferase MntA (Gene Name=mntA)

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