Structure of PDB 7eg3 Chain I Binding Site BS01

Receptor Information
>7eg3 Chain I (length=190) Species: 6100 (Aequorea victoria) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HGKLTSDFDNPRWIGRHKHMFNFLDVNHNGKISLDEMVYKASDIVINNLG
ATPEQAKRHKDAVEAFFGGAGMKYGVETDWPAYIEGWKKLATDELEKYAK
NEPTLIRIWGDALFDIVDKDQNGAITLDEWKAYTKAAGIIQSSEDCEETF
RVCDIDESGQLDVDEMTRQHLGFWYTMDPACEKLYGGAVP
Ligand information
Ligand IDJ2U
InChIInChI=1S/C29H24O3/c30-25-10-6-20(7-11-25)15-24-18-27-23(14-19-4-2-1-3-5-19)16-22(17-28(27)29(24)32)21-8-12-26(31)13-9-21/h1-13,16-17,24,30-31H,14-15,18H2/t24-/m0/s1
InChIKeyBBBVODRPSLPZKR-DEOSSOPVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc(C[CH]2Cc3c(Cc4ccccc4)cc(cc3C2=O)c5ccc(O)cc5)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)Cc2cc(cc3c2CC(C3=O)Cc4ccc(cc4)O)c5ccc(cc5)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)Cc2cc(cc3c2C[C@@H](C3=O)Cc4ccc(cc4)O)c5ccc(cc5)O
CACTVS 3.385Oc1ccc(C[C@H]2Cc3c(Cc4ccccc4)cc(cc3C2=O)c5ccc(O)cc5)cc1
FormulaC29 H24 O3
Name(2~{S})-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-(phenylmethyl)-2,3-dihydroinden-1-one
ChEMBL
DrugBank
ZINC
PDB chain7eg3 Chain I Residue 201 [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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PDB7eg3 Chiral deaza-coelenterazine analogs for probing a substrate-binding site in the Ca2+-binding photoprotein aequorin.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		H16 M19 L23 K39 A40 F66 Y82 W86 I105 W108 G109 L112 Y132 M165 H169 W173 Y184
Binding residue
(residue number reindexed from 1)		H17 M20 L24 K40 A41 F67 Y83 W87 I106 W109 G110 L113 Y133 M166 H170 W174 Y185
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding
GO:0046872 metal ion binding
Biological Process
GO:0008218 bioluminescence

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7eg3, PDBe:7eg3, PDBj:7eg3
PDBsum7eg3
PubMed34115795
UniProtP02592|AEQ2_AEQVI Aequorin-2

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