Structure of PDB 3fkq Chain A Binding Site BS01

Receptor Information
>3fkq Chain A (length=354) Species: 39491 (Agathobacter rectalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKIKVALLDKDKEYLDRLTGVFNTKYADKLEVYSFTDEKNAIESVKEYRI
DVLIAEEDFNIDKSEFKRNCGLAYFTGTPGIELIKDEIAICKYQRVDVIF
KQILGVYSDMAANVATISGENDKSSVVIFTSPCGGVGTSTVAAACAIAHA
NMGKKVFYLNIEQCGTTDVFFQAEGNATMSDVIYSLKSRKANLLLKLESC
IKQSQEGVSYFSSTKVALDILEISYADIDTLIGNIQGMDNYDEIIVDLPF
SLEIEKLKLLSKAWRIIVVNDGSQLSNYKFMRAYESVVLLEQNDDINIIR
NMNMIYNKFSNKNSEMLSNISIKTIGGAPRYEHATVRQIIEALTKMEFFE
EILQ
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 chain3fkq Chain A Residue 500 [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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PDB3fkq Structure of the pilus assembly protein TadZ from Eubacterium rectale: implications for polar localization.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G134 G135 G137 T138 S139 T140 N307 K308 P329 R330 Y331 I339
Binding residue
(residue number reindexed from 1)		G134 G135 G137 T138 S139 T140 N307 K308 P329 R330 Y331 I339
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:3fkq, PDBe:3fkq, PDBj:3fkq
PDBsum3fkq
PubMed22211578
UniProtD0VX10

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