Structure of PDB 5it5 Chain F Binding Site BS02

Receptor Information
>5it5 Chain F (length=385) Species: 274 (Thermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAAQKFVKQVIREAFLQDASDIHIEPRQNDVQVRLRIDGALRPYSTLPKG
ALNAVISVVKIMGGLNIAEKRLPQDGRVRYREGAIDVDLRLSTLPTVYGE
KAVMRLLKKASDIPEIEDLGFAPGVFERFKEVISKPYGIFLITGPTGSGK
SFTTFSILKRIATPDKNTQTIEDPVEYEIPGINQTQVNPQAGLTFARALR
AFLRQDPDIIMVGEIRDSETAKIATEAALTGHLVIATLHTNDAAQAITRL
DEMGVEPFNISAALIGVLSQRLVRRVCEHCKVEVKPDPETLRRLGLSEAE
IQGARLYKGMGCERCGGTGYKGRYAIHELLVVDDEIRHAIVAGKSATEIK
EIARRKGMKTLREDGLYKALQGITTLEEVLARTIE
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 chain5it5 Chain F Residue 902 [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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PDB5it5 Crystal Structure of a Type IV Pilus Assembly ATPase: Insights into the Molecular Mechanism of PilB from Thermus thermophilus.
Resolution2.648 Å
Binding residue
(original residue number in PDB)		K613 G652 G654 K655 S656 F657 L777 R828
Binding residue
(residue number reindexed from 1)		K108 G147 G149 K150 S151 F152 L272 R323
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5it5, PDBe:5it5, PDBj:5it5
PDBsum5it5
PubMed27667690
UniProtQ5SLC9|PILB_THET8 Type IV pilus assembly ATPase PilB (Gene Name=pilB)

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