Structure of PDB 8ff4 Chain S Binding Site BS02

Receptor Information
>8ff4 Chain S (length=343) Species: 2014529 (Nostoc sp. 'Peltigera membranacea cyanobiont' 210A) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STGFPLELLTRPATERLAYFENYTVAHPRLKEVYEILMRTIAEPAGASFI
FVYGASGVGKTTLRLRVEQKLTELALPKLESDRARVPVVGIEAIAPESRY
FNWKEYYTRALITLEEPLIDHKFDYGVRGISRDNFGKINVESKVVAPALR
RALENALIHRHPDVFFVDEAQHFGKVASGYKLQDQLDCLKSLANMTGILH
CLLGTYELLTFRNLSGQLSRRSVDIHFRRYCADSPEDVQAFKSVLLTFQQ
HLPLAETPNLVDHWEYFYERTLGCIGTLKDWLKRVLSDALDREATTITLK
DLQKRALSVAQCQKMFKEIQEGERQLSETEADVQNLRSALGLG
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 chain8ff4 Chain S Residue 600 [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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PDB8ff4 Molecular mechanism for Tn7-like transposon recruitment by a type I-B CRISPR effector.
Resolution3.6 Å
Binding residue
(original residue number in PDB)		T27 V28 S59 G60 G62 K63 T64 T65 E172 G279 K282
Binding residue
(residue number reindexed from 1)		T24 V25 S56 G57 G59 K60 T61 T62 E169 G276 K279
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016887 ATP hydrolysis activity

View graph for
Molecular Function
External links
PDB RCSB:8ff4, PDBe:8ff4, PDBj:8ff4
PDBsum8ff4
PubMed37557170
UniProtA0A235IFM2

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