Structure of PDB 1ej3 Chain A Binding Site BS01

Receptor Information
>1ej3 Chain A (length=187) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTSDFDNPRWIGRHKHMFNFLDVNHNGKISLDEMVYKASDIVINNLGATP
EQAKRHKDAVEAFFGGAGMKYGVETDWPAYIEGWKKLATDELEKYAKNEP
TLIRIWGDALFDIVDKDQNGAITLDEWKAYTKAAGIIQSSEDCEETFRVC
DIDESGQLDVDEMTRQHLGFWYTMDPACEKLYGGAVP
Ligand information
Ligand IDCZH
InChIInChI=1S/C26H21N3O5/c30-20-10-6-18(7-11-20)15-26(34-33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,16,30-31,33H,14-15H2/t26-/m0/s1
InChIKeyHOSWCJDTHOAORT-SANMLTNESA-N
SMILES
SoftwareSMILES
CACTVS 3.341OO[C]1(Cc2ccc(O)cc2)N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C1=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC2=NC(=CN3C2=N[C@@](C3=O)(Cc4ccc(cc4)O)OO)c5ccc(cc5)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC2=NC(=CN3C2=NC(C3=O)(Cc4ccc(cc4)O)OO)c5ccc(cc5)O
ACDLabs 10.04O=C1N3C=C(N=C(C3=NC1(OO)Cc2ccc(O)cc2)Cc4ccccc4)c5ccc(O)cc5
CACTVS 3.341OO[C@]1(Cc2ccc(O)cc2)N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C1=O
FormulaC26 H21 N3 O5
NameC2-HYDROPEROXY-COELENTERAZINE;
8-BENZYL-2-HYDROPEROXY-2-(4-HYDROXY-BENZYL)-6-(4-HYDROXY-PHENYL)-2H-IMIDAZO[1,2-A]PYRAZIN-3-ONE
ChEMBL
DrugBankDB02241
ZINCZINC000058660460
PDB chain1ej3 Chain A 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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PDB1ej3 The crystal structure of the photoprotein aequorin at 2.3 A resolution.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H16 M19 L23 A40 F66 Y82 W86 I105 W108 G109 L112 F113 Y132 M165 H169 W173 Y184
Binding residue
(residue number reindexed from 1)		H14 M17 L21 A38 F64 Y80 W84 I103 W106 G107 L110 F111 Y130 M163 H167 W171 Y182
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H16 W86 Y132 H169 Y184
Catalytic site (residue number reindexed from 1) H14 W84 Y130 H167 Y182
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding
GO:0046872 metal ion binding
Biological Process
GO:0008218 bioluminescence

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Molecular Function
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Biological Process
External links
PDB RCSB:1ej3, PDBe:1ej3, PDBj:1ej3
PDBsum1ej3
PubMed10830969
UniProtP02592|AEQ2_AEQVI Aequorin-2

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