Structure of PDB 5cxl Chain B Binding Site BS02

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 1703 [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)		G1557 A1558 G1559 D1561 G1574 A1576 D1579
Binding residue
(residue number reindexed from 1)		G29 A30 G31 D33 G46 A48 D51
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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