Structure of PDB 5cxl Chain B Binding Site BS01

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 1702 [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)		D1539 G1541 N1543 G1556 G1557 A1558 D1561
Binding residue
(residue number reindexed from 1)		D11 G13 N15 G28 G29 A30 D33
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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