Structure of PDB 5eq6 Chain A Binding Site BS01

Receptor Information
>5eq6 Chain A (length=357) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMLGLIKKKANTLLGIDISSTSVKLLELSRSGGRYKVEAYAVEPLPPN
AVVEKNIVELEGVGQALSRVLVKAKTNLKSAVVAVAGSAVITKTIEMEAG
LSEDELENQLKIEADQYIPYPLEEVAIDFEVQGLSARNPERVDVLLAACR
KENVEVREAALALAGLTAKVVDVEAYALERSYALLSSQLGADTDQLTVAV
VDIGATMTTLSVLHNGRTIYTREQLFGGRQLTEEIQRRYGLSVEEAGLAK
KQGGLPDDYDSEVLRPFKDAVVQQVSRSLQFFFAAGQFNDVDYIVLAGGT
ASIQDLDRLIQQKIGTPTLVANPFADMALNGKVNAGALASDAPALMIACG
LALRSFD
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain5eq6 Chain A 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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PDB5eq6 PilN Binding Modulates the Structure and Binding Partners of the Pseudomonas aeruginosa Type IVa Pilus Protein PilM.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		S18 S19 T20 K23 G201 T203 M204 K247 K248 G296 T297
Binding residue
(residue number reindexed from 1)		S21 S22 T23 K26 G204 T206 M207 K250 K251 G299 T300
Annotation score4
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5eq6, PDBe:5eq6, PDBj:5eq6
PDBsum5eq6
PubMed27022027
UniProtG3XD28|PILM_PSEAE Type IV pilus inner membrane component PilM (Gene Name=pilM)

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