Structure of PDB 8dne Chain A Binding Site BS01

Receptor Information
>8dne Chain A (length=371) Species: 224324 (Aquifex aeolicus VF5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIRVFDVWKKYKYYKKPQDRLKEIIFRKPFHEELWVLKGINLEIEKGEVL
GIVGPNGAGKSTLLKVITGVTEPDKGFVERSGKVVGLLELGTGFNYELSG
LENIYVNASLLGLSRREIDEKLESIIEFSELDDFINKPLKTYSSGMIMRL
AFSIAIHTEPECFIIDEALAVGDAHFQQKCFRKLKEHKQKGGSIIFVSHD
MNAVKILCDRAILLHKGEIIEEGSPETVTQAYYKLMASLEGNFKAVIKEV
RLKSEHGYTNNFPSGDTLFIELDVEAKEDLQDVVAGILIRDRFGQDIFGI
NTYLMEKKVELKKGKYLFTFKMPLNLAPGKYTLTVALHKIDNVCNFEVNG
FKKEQFVGVCYLPTEFNYRKI
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 chain8dne Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8dne Molecular basis for polysaccharide recognition and modulated ATP hydrolysis by the O antigen ABC transporter.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		Y11 Y13 N56 G59 K60 S61 T62
Binding residue
(residue number reindexed from 1)		Y11 Y13 N56 G59 K60 S61 T62
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0055085 transmembrane transport
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8dne, PDBe:8dne, PDBj:8dne
PDBsum8dne
PubMed36064941
UniProtO67181

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