Structure of PDB 5cxl Chain B Binding Site BS08

Receptor Information
>5cxl Chain B (length=148) Species: 257313 (Bordetella pertussis Tohama I) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSARDDVLIGDAGANVLNGLAGNDVLSGGAGDDVLLGDEGSDLLSGDAGN
DDLFGGQGDDTYLFGVGYGHDTIYESGGGHDTIRINAGADQLWFARQGND
LEIRILGTDDALTVHDWYRDADHRVEIIHAANQAVDQAGIEKLVEAMA
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain5cxl Chain B Residue 1709 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5cxl Calcium-Driven Folding of RTX Domain beta-Rolls Ratchets Translocation of RTX Proteins through Type I Secretion Ducts.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		G1606 D1609 R1652 E1654
Binding residue
(residue number reindexed from 1)		G78 D81 R124 E126
Annotation score1
Enzymatic activity
Enzyme Commision number 4.6.1.1: adenylate cyclase.
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding

View graph for
Molecular Function
External links
PDB RCSB:5cxl, PDBe:5cxl, PDBj:5cxl
PDBsum5cxl
PubMed27058787
UniProtP0DKX7|CYAA_BORPE Bifunctional hemolysin/adenylate cyclase (Gene Name=cya)

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