Structure of PDB 6sus Chain A Binding Site BS01

Receptor Information
>6sus Chain A (length=258) Species: 257313 (Bordetella pertussis Tohama I) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ITGDAQANVLRGAGGADVLAGGEGDDVLLGGDGDDQLSGDAGRDRLYGEA
GDDWFFQDAANAGNLLDGGDGRDTVDFSGAKGVFLSLGKGFASLMDEPET
SNVLRNIENAVGSARDDVLIGDAGANVLNGLAGNDVLSGGAGDDVLLGDE
GSDLLSGDAGNDDLFGGQGDDTYLFGVGYGHDTIYESGGGHDTIRINAGA
DQLWFARQGNDLEIRILGTDDALTVHDWYRDADHRVEIIHAANQAVDQAG
IEKLVEAM
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 chain6sus Chain A Residue 1701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6sus Continuous Assembly of beta-Roll Structures Is Implicated in the Type I-Dependent Secretion of Large Repeat-in-Toxins (RTX) Proteins.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		D1413 Q1415 N1417 G1430 G1431 E1432 D1435
Binding residue
(residue number reindexed from 1)		D4 Q6 N8 G21 G22 E23 D26
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:6sus, PDBe:6sus, PDBj:6sus
PDBsum6sus
PubMed32860773
UniProtP0DKX7|CYAA_BORPE Bifunctional hemolysin/adenylate cyclase (Gene Name=cya)

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