Structure of PDB 5cxl Chain B Binding Site BS04

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 1705 [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)		S1530 R1532 D1534 G1547 L1548 A1549 D1552
Binding residue
(residue number reindexed from 1)		S2 R4 D6 G19 L20 A21 D24
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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