Structure of PDB 7rah Chain E Binding Site BS17

Receptor Information
>7rah Chain E (length=360) Species: 520 (Bordetella pertussis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTVIGGAGDDVFLQDLGVWSNQLDGGAGVDTVKYNVHQPSEERLERMGDT
GIHADLQKGTVEKWPALNLFSVDHVKNIENLHGSRLNDRIAGDDQDNELW
GHDGNDTIRGRGGDDILRGGLGLDTLYGEDGNDIFLQDDETVSDDIDGGA
GLDTVDYSAMIHPGRIVAPHEYGFGIEADLSREWVRKASALGVDYYDNVR
NVENVIGTSMKDVLIGDAQANTLMGQGGDDTVRGGDGDDLLFGGDGNDML
YGDAGNDTLYGGLGDDTLEGGAGNDAREHDVLRGGDGVDTYLFGVGYGHD
TIYESGGGHDTIRINAGADQLWFARQGNDLEIRILGTDDALTVHDWYRDA
DHRVEIIHAA
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 chain7rah Chain E Residue 1517 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7rah Structural basis for antibody binding to adenylate cyclase toxin reveals RTX linkers as neutralization-sensitive epitopes.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G1326 D1341 Y1358 D1361
Binding residue
(residue number reindexed from 1)		G271 D280 Y297 D300
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:7rah, PDBe:7rah, PDBj:7rah
PDBsum7rah
PubMed34547035
UniProtP0DKX7|CYAA_BORPE Bifunctional hemolysin/adenylate cyclase (Gene Name=cya)

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