Structure of PDB 8x5i Chain D Binding Site BS02

Receptor Information
>8x5i Chain D (length=557) Species: 1053225 (Bacillus cereus VD045) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKFSNITIKNFRNFEKVNINLDNKNVIFGMNDIGKTNFLYALRFLLDKEI
RKFGFNKSDYHKHDTSKKIEIILTLDLSNYEKDEDTKKLISVVKGARTSA
NADVFYIALESKYDDKELYGNIILKWGSELDNLIDIPGRGNINALDNVFK
VIYINPLVDLDKLFAQNKKYIFEESQGNESDEGILNNIKSLTDQVNQQIG
EMTIIKGFQQEITKGFFSDIIPYIKKDGDSNYYPTSGDGRRKMLSYSIYN
YLAKKKYEDKIVIYLIEEPEISLHRSMQIALSKQLFEQSTYKYFFLSTHS
PELLYEMDNTRLIRVHSTEKVVCSSHMYNVEEAYGSVKKKLNKALSSALF
AERVLLIEGPSEKILFEKVLDEVEPEYELNGGFLLEVGGTYFNHYVCTLN
DLGITHIIKTDNDLKSKKGKKGVYELLGLNRCLNLLGRENLDEITIDIPE
DIKGKKKKERLNERKKEIFKQYKNEVGEFLGERIYLSEIDLENDLYSAIG
ESMKRIFENEDPVHYLQKSKLFNMVELVNNLSTKDCFDVFEHEKFACLKE
LVGSDRG
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain8x5i Chain D Residue 601 [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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PDB8x5i nucleotide-sensing endonuclease with dsDNA
Resolution3.01 Å
Binding residue
(original residue number in PDB)		R12 N31 D32 I33 G34 K35 T36 N37 Y60
Binding residue
(residue number reindexed from 1)		R12 N31 D32 I33 G34 K35 T36 N37 Y60
Annotation score4
Enzymatic activity
Enzyme Commision number 3.1.-.-
Gene Ontology
Molecular Function
GO:0004519 endonuclease activity
GO:0046872 metal ion binding
Biological Process
GO:0051607 defense response to virus

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:8x5i, PDBe:8x5i, PDBj:8x5i
PDBsum8x5i
PubMed38471529
UniProtJ8H9C1|GAJA_BACC6 Endonuclease GajA (Gene Name=gajA)

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