Structure of PDB 5zab Chain O Binding Site BS01

Receptor Information
>5zab Chain O (length=191) Species: 6100 (Aequorea victoria) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHGKLTSDFDNPRWIGRHKHMFNFLDVNHNGKISLDEMVYKASDIVINNL
GATPEQAKRHKDAVEAFFGGAGMKYGVETDWPAYIEGWKKLATDELEKYA
KNEPTLIRIWGDALFDIVDKDQNGAITLDEWKAYTKAAGIIQSSEDCEET
FRVCDIDESGQLDVDEMTRQHLGFWYTMDPACEKLYGGAVP
Ligand information
Ligand ID9A3
InChIInChI=1S/C27H20F3N3O4/c28-27(29,30)20-10-6-18(7-11-20)15-26(37-36)25(35)33-16-23(19-8-12-21(34)13-9-19)31-22(24(33)32-26)14-17-4-2-1-3-5-17/h1-13,16,34,36H,14-15H2/t26-/m0/s1
InChIKeyISIFAODRJRHDGD-SANMLTNESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC2=NC(=CN3C2=NC(C3=O)(Cc4ccc(cc4)C(F)(F)F)OO)c5ccc(cc5)O
CACTVS 3.385OO[C@]1(Cc2ccc(cc2)C(F)(F)F)N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C1=O
ACDLabs 12.01c5(CC=2C1=NC(C(N1C=C(N=2)c3ccc(cc3)O)=O)(OO)Cc4ccc(cc4)C(F)(F)F)ccccc5
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC2=NC(=CN3C2=N[C@@](C3=O)(Cc4ccc(cc4)C(F)(F)F)OO)c5ccc(cc5)O
CACTVS 3.385OO[C]1(Cc2ccc(cc2)C(F)(F)F)N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C1=O
FormulaC27 H20 F3 N3 O4
Name(2S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-{[4-(trifluoromethyl)phenyl]methyl}imidazo[1,2-a]pyrazin-3(2H)-one
ChEMBL
DrugBank
ZINC
PDB chain5zab Chain O 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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PDB5zab Slow luminescence kinetics of semi-synthetic aequorin: expression, purification and structure determination of cf3-aequorin.
Resolution2.147 Å
Binding residue
(original residue number in PDB)		H16 M19 L23 K39 A40 Y82 W86 I105 W108 G109 Y132 M165 T166 H169 W173 Y184
Binding residue
(residue number reindexed from 1)		H18 M21 L25 K41 A42 Y84 W88 I107 W110 G111 Y134 M167 T168 H171 W175 Y186
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:5zab, PDBe:5zab, PDBj:5zab
PDBsum5zab
PubMed29796619
UniProtP02592|AEQ2_AEQVI Aequorin-2

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