Structure of PDB 1zot Chain A Binding Site BS03

Receptor Information
>1zot Chain A (length=351) Species: 520 (Bordetella pertussis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGYANAADRESGIPAAVLDGIKAVAKEKNATLMFRLVNPHSTSLIAEGVA
TKGLGVHAKSSDWGLQAGYIPVNPNLSKLFGRAPEVIARADNDVNSSLAH
GHTAVDLTLSKERLDYLRQAGLVTGMADGVVASNHAGYEQFEFRVKETSD
GRYAVQYRRKGGDDFEAVKVIGNAAGIPLTADIDMFAIMPHLSNFRDSAR
SSVTSGDSVTDYLARTRRALDRERIDLLWKIARAGARSAVGTEARRQFRY
DGDMNIGVITDFELEVRNALNRRAHAVGAQDVVQHGTEQNNPFPEADEKI
FVVSATGESQMLTRGQLKEYIGQQRGEGYVFYENRAYGVAGKSLFDDGLG
A
Ligand information
Ligand IDEMA
InChIInChI=1S/C8H14N5O10P3/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-21-5-24(14,15)22-26(19,20)23-25(16,17)18/h3-4H,1-2,5H2,(H,14,15)(H,19,20)(H2,9,10,11)(H2,16,17,18)
InChIKeyMELHEUHXJKQZNC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(CCOC[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)cnc12
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)CCOCP(=O)(O)OP(=O)(O)OP(=O)(O)O)N
CACTVS 3.341Nc1ncnc2n(CCOC[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)cnc12
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)CCOC[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)N
FormulaC8 H14 N5 O10 P3
Name(ADENIN-9-YL-ETHOXYMETHYL)-HYDROXYPHOSPHINYL-DIPHOSPHATE;
9-(2-PHOSPHONYLMETHOXYETHYL)ADENINE DIPHOSPHATE
ChEMBLCHEMBL1162433
DrugBank
ZINC
PDB chain1zot Chain A Residue 900 [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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PDB1zot Structural basis for the interaction of Bordetella pertussis adenylyl cyclase toxin with calmodulin.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		K65 D188 D190 H298 G299 N304
Binding residue
(residue number reindexed from 1)		K59 D182 D184 H285 G286 N291
Annotation score2
Enzymatic activity
Enzyme Commision number 4.6.1.1: adenylate cyclase.
Gene Ontology
Molecular Function
GO:0008294 calcium- and calmodulin-responsive adenylate cyclase activity
Cellular Component
GO:0005576 extracellular region

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:1zot, PDBe:1zot, PDBj:1zot
PDBsum1zot
PubMed16138079
UniProtP0DKX7|CYAA_BORPE Bifunctional hemolysin/adenylate cyclase (Gene Name=cya)

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