Structure of PDB 2col Chain A Binding Site BS03

Receptor Information

>2col Chain A (length=349) Species: 520 (Bordetella pertussis)

AGYANAADRESGIPAAVLDGIKAVAKEKNATLMFRLVNPHSTSLIAEGVA
TKGLGVHAKSSDWGLQAGYIPVNPNLSKLFGRAPEVIARADNDVNSSLAH
GHTAVDLTLSKERLDYLRQAGLVTGMADGVVASNHAGYEQFEFRVKETSD
GRYAVQYRRKGGDDFEAVKVIGNAAGIPLTADIDMFAIMPHLSNFRDSAR
SSVTSGDSVTDYLARTRRALDRERIDLLWKIARAGARSAVGTEARRQFRY
DGDMNIGVITDFELEVRNALNRRAHAVGAQDVVQHGTEQNNPFPEADEKI
FVVSATGESQMLTRGQLKEYIGQQRGEGYVFYENRAYGVAGKSLFDDGL

Ligand information

• Ligand ID: POP
• InChI: InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-2
• InChIKey: XPPKVPWEQAFLFU-UHFFFAOYSA-L
• SMILES:
  OpenEye OEToolkits 1.5.0: O[P@@](=O)([O-])O[P@@](=O)(O)[O-]
  CACTVS 3.341: O[P]([O-])(=O)O[P](O)([O-])=O
  ACDLabs 10.04: [O-]P(=O)(O)OP([O-])(=O)O
  OpenEye OEToolkits 1.5.0: OP(=O)([O-])OP(=O)(O)[O-]
• Formula: H2 O7 P2
• Name: PYROPHOSPHATE 2-
• PDB chain: 2col Chain A Residue 893

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2col Structural basis for the interaction of Bordetella pertussis adenylyl cyclase toxin with calmodulin
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): K58 K65
• Binding residue (residue number reindexed from 1): K52 K59
• Annotation score: 5

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

External links

• PDB: RCSB:2col, PDBe:2col, PDBj:2col
• PDBsum: 2col
• PubMed: 16138079
• UniProt: P0DKX7|CYAA_BORPE Bifunctional hemolysin/adenylate cyclase (Gene Name=cya)