Structure of PDB 5eou Chain B Binding Site BS01

Receptor Information
>5eou Chain B (length=352) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTLLGIDISSTSVKLLELSRSGGRYKVEAYAVEPLPPNAVVEKNIVELEG
VGQALSRVLVKAKTNLKSAVVAVAGSAVITKTIEMEAGLSEDELENQLKI
EADQYIPYPLEEVAIDFEVQGLSRNPERVDVLLAACRKENVEVREAALAL
AGLTAKVVDVEAYALERSYALLSSQLDTDQLTVAVVDIGATMTTLSVLHN
GRTIYTREQLFGGRQLTEEIQRRYGLSVEEAGLAKKQGGLPDDYDSEVLR
PFKDAVVQQVSRSLQFFFAAGQFNDVDYIVLAGGTASIQDLDRLIQQKIG
TPTLVANPFADMALNGKVNAGALASDAPALMIACGLALRSFDSMARINLL
PW
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 chain5eou Chain B Residue 401 [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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PDB5eou PilN Binding Modulates the Structure and Binding Partners of the Pseudomonas aeruginosa Type IVa Pilus Protein PilM.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		S18 S19 T20 K23 G201 A202 T203 M204 K247 K248 G296 S299
Binding residue
(residue number reindexed from 1)		S9 S10 T11 K14 G189 A190 T191 M192 K235 K236 G284 S287
Annotation score4
Binding affinityMOAD: Kd=4.37uM
PDBbind-CN: -logKd/Ki=5.36,Kd=4.37uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0046872 metal ion binding
Biological Process
GO:0043107 type IV pilus-dependent motility
GO:0043683 type IV pilus assembly
GO:0051301 cell division
Cellular Component
GO:0005737 cytoplasm
GO:0044096 type IV pilus

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5eou, PDBe:5eou, PDBj:5eou
PDBsum5eou
PubMed27022027
UniProtG3XD28|PILM_PSEAE Type IV pilus inner membrane component PilM (Gene Name=pilM);
G3XD30

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