Structure of PDB 5oiu Chain E Binding Site BS01

Receptor Information
>5oiu Chain E (length=386) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESAAQKFVKQVIREAFLQDASDIHIEPRQNDVQVRLRIDGALRPYSTLPK
GALNAVISVVKIMGGLNIAEKRLPQDGRVRYREGAIDVDLRLSTLPTVYG
EKAVMRLLKKASDIPEIEDLGFAPGVFERFKEVISKPYGIFLITGPTGSG
KSFTTFSILKRIATPDKNTQTIEDPVEYEIPGINQTQVNPQAGLTFARAL
RAFLRQDPDIIMVGEIRDSETAKIATEAALTGHLVIATLHTNDAAQAITR
LDEMGVEPFNISAALIGVLSQRLVRRVCEHCKVEVKPDPETLRRLGLSEA
EIQGARLYKGMGCERCGGTGYKGRYAIHELLVVDDEIRHAIVAGKSATEI
KEIARRKGMKTLREDGLYKALQGITTLEEVLARTIE
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 chain5oiu Chain E Residue 501 [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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PDB5oiu Structural cycle of the Thermus thermophilus PilF ATPase: the powering of type IVa pilus assembly.
Resolution2.44 Å
Binding residue
(original residue number in PDB)		K123 T161 G162 G164 K165 S166 F167 L287 R338
Binding residue
(residue number reindexed from 1)		K109 T147 G148 G150 K151 S152 F153 L273 R324
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5oiu, PDBe:5oiu, PDBj:5oiu
PDBsum5oiu
PubMed30232337
UniProtQ5SLC9|PILB_THET8 Type IV pilus assembly ATPase PilB (Gene Name=pilB)

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