Structure of PDB 7m7a Chain B Binding Site BS01

Receptor Information
>7m7a Chain B (length=522) Species: 446 (Legionella pneumophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLPKKALKESQLQFTYKVSFIENGVIKNAFYKKLYPELLAKISVAVSLFK
RIFQGRRSAEERLVFDDEERLVGTLSISVDGFKGFNFHKESVPQESSAKE
QVIPSTRTLIEKSFMEILLGRWFLDDDDGHPHNLSLAGDIDFDMFFYWFT
IYMVNLTVRDWEGFPNVKDSKPFHWPTYKNPGQYPDPGQFEQLAHEPVAQ
EQKFAAALKILLTYQPEMIRKRLTELFGEMTLNYTSLDETDVALRNQYEK
TFPHLCNENTNIKPFVDFIMNLYQMHYDNLYRVVVFYMGCENNGYGVPLP
ATNSALYHKPSFYKDIVEWARTQNITIFSKDDSSIKFDEDELRRRYHQVW
RDAYAPTFRDLLHDSYSLTNKLLQQVHVVLDEVEGKKPTDDTLTNAWELF
GTMPELSLEKITPLISVDKDSKLRTALILLVEFTTQFHAVAKTYYQKDRK
DLTEEDNLEFSEQLVQLYTNYNLKIRQSLAHTSTLAGEFNRIAVGLKQYT
ERANFQLHLTTTDEQMKEATVA
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain7m7a Chain B Residue 701 [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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PDB7m7a Dynamic remodeling of host membranes by self-organizing bacterial effectors.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		F44 K46 S95 I96 S97 N152 I159 D160
Binding residue
(residue number reindexed from 1)		F30 K32 S76 I77 S78 N133 I140 D141
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.3.64: phosphatidylinositol-3-phosphatase.
External links