Structure of PDB 7rah Chain E Binding Site BS12

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 1512 [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)		Q1281 G1282 G1283 D1285 G1298 D1300 D1303
Binding residue
(residue number reindexed from 1)		Q226 G227 G228 D230 G243 D245 D248
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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