Structure of PDB 7roo Chain A Binding Site BS03

Receptor Information
>7roo Chain A (length=645) Species: 379530 (Cylindrospermum licheniforme UTEX B 2014) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTKSLLSADEKITESLRSTLSDVLPDQLQTYIRTVLQFSGRPEGANLLTG
PNTEIEFFSQDPNKNFPNIFAKYSNVLTVSSDPNFITSEDEEVKIIWGRH
GSDSLIGFDPGADLVGKRRIDIFLGDFIDEQFNPIPGALNAGKSWSDRFI
LGDWQKPYYFEDDETLGLNQSAMILDFNPNEDVIQLHGDRQDYELVNISL
GTAIFWREKKGYDLIGVLGGVSDLSLKGDYFEFKGNTAPKTVLKTAEHIG
TAANDYIFSSTVDAKGNFYVGGGTGGSLGGRNIGARDAWLAKYDSNGNQR
WSRQFGSTGTESLWGMASDGSNIYVAGNTTGQLENNTVKGGNDAYLAKYD
SDGNQVWIKQNGTYTLEESYKITVDSSGNIYTAGHTFELPSTDGYVAKFD
SNGNQLWVAQFGTITLDDNWGVAADNNGNVFAGGNTKGSFGAKNTGTAGE
YDAWLVKLNKDGQTDWVRQFGTPNYDFMWDIETDSLGDIYATGWTLGDLG
GKNAGSYDVWLAKYNTNGNQLWIKQFGTSEDDAPFLDGIDIDANDNIFLT
GNTNGNLGGANAGSYDAWAAKFDKDGNQLWLKQFGTPDYDTATTVTAVNF
GKLYVSGITEGSLGTTNAGSYDSWALKLDADNGEIQDFNSSTNTF
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 chain7roo Chain A Residue 712 [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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PDB7roo Structural basis for an unprecedented enzymatic alkylation in cylindrocyclophane biosynthesis.
Resolution1.52 Å
Binding residue
(original residue number in PDB)		T84 S86 D88 G104 R105 H106 D109
Binding residue
(residue number reindexed from 1)		T78 S80 D82 G98 R99 H100 D103
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:7roo, PDBe:7roo, PDBj:7roo
PDBsum7roo
PubMed35212625
UniProtA0A1Y0K711

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