Structure of PDB 7usl Chain C Binding Site BS01

Receptor Information
>7usl Chain C (length=715) Species: 520 (Bordetella pertussis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DGLRKMLADLQAGWNASSVIGVQTTEISKSALELAAITGNADNLKSVDVF
VDRFVQGERVVLDVAAGGIDIASRKGERPALTFITPLAAPGEEQRRRTKT
GKSEFTTFVEIVGKQDRWRIRDGAADTTIDLAKVVSQLVDANGVLKHSIK
LDVIGGDGDDVVLANASRIHYDGGAGTNTVSYAALGRQDSITVSADGERF
NVRKQLNNANVYREGVATQTTAYGKRTENVQYRHVELARVGQLVEVDTLE
HVQHIIGGAGNDSITGNAHDNFLAGGSGDDRLDGGAGNDTLVGGEGQNTV
IGGAGDDVFLQDLGVWSNQLDGGAGVDTVKYNVHQPSEERLERMGDTGIH
ADLQKGTVEKWPALNLFSVDHVKNIENLHGSRLNDRIAGDDQDNELWGHD
GNDTIRGRGGDDILRGGLGLDTLYGEDGNDIFLQDDETVSDDIDGGAGLD
TVDYSAMIHPGRIVAPHEYGFGIEADLSREWVRKASALGVDYYDNVRNVE
NVIGTSMKDVLIGDAQANTLMGQGGDDTVRGGDGDDLLFGGDGNDMLYGD
AGNDTLYGGLGDDTLEGGAGNDWFGQTQAREHDVLRGGDGVDTVDYLGIL
ADLGAGRVDKLGEAGSSAYDTVSGIENVVGTELADRITGDAQANVLRGAG
GADVLAGGEGDDVLLGGDGDDQLSGDAGRDRLYGEAGDDWFFQDAANAGN
LLDGGDGRDTVDFSG
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 chain7usl Chain C Residue 1801 [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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PDB7usl Structural basis for non-canonical integrin engagement by Bordetella adenylate cyclase toxin.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		D880 A883 G913 D915 D918
Binding residue
(residue number reindexed from 1)		D122 A125 G155 D157 D160
Annotation score1
Enzymatic activity
Enzyme Commision number 4.6.1.1: adenylate cyclase.
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding
GO:0015267 channel activity
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Cellular Component
External links
PDB RCSB:7usl, PDBe:7usl, PDBj:7usl
PDBsum7usl
PubMed35977491
UniProtP0DKX7|CYAA_BORPE Bifunctional hemolysin/adenylate cyclase (Gene Name=cya)

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