Structure of PDB 7wcf Chain A Binding Site BS01

Receptor Information
>7wcf Chain A (length=319) Species: 272624 (Legionella pneumophila subsp. pneumophila str. Philadelphia 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLYFQSNAMKHCPITYEKISDQENYSQRGLHLLSPQLKNLSPLDLSADEQ
RQEAIARVGKMSVQGVQKKLSAKLKIKEGCFEIVDQYGQYILKPQSDIYP
ELPENEAITMTLAKTIGLEVPVHGLVYSKDNSLTYFIKRFDRIGHNKKLA
LEDFAQLSGEDRHTKYKSSMEKVIAVIEQFCTFPKIEFVKLFKLTLFNFL
VGNEEMHLKNFSLITKDRKISISPAYDLLNSTIAQKNTKEELALPLKGKK
NNLTKSDFLKYFAIEKLGLNQNVIDGIVQEFHQVIPKWQELIGFSFLSQE
MQEKYLELLEQRCKRLNFF
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
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)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain7wcf 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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PDB7wcf Molecular mechanism of toxin neutralization in the HipBST toxin-antitoxin system of Legionella pneumophila.
Resolution1.3636 Å
Binding residue
(original residue number in PDB)		Q56 G57 V58 Q59 K61 I83 K85 I129 R131 F132 D133 H199 Y218 D219
Binding residue
(residue number reindexed from 1)		Q64 G65 V66 Q67 K69 I91 K93 I137 R139 F140 D141 H207 Y226 D227
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004674 protein serine/threonine kinase activity
GO:0016740 transferase activity
GO:0046872 metal ion binding
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:7wcf, PDBe:7wcf, PDBj:7wcf
PDBsum7wcf
PubMed35882877
UniProtQ5ZSZ6

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