Structure of PDB 5zab Chain P Binding Site BS01

Receptor Information
>5zab Chain P (length=188) Species: 6100 (Aequorea victoria) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLTSDFDNPRWIGRHKHMFNFLDVNHNGKISLDEMVYKASDIVINNLGAT
PEQAKRHKDAVEAFFGGAGMKYGVETDWPAYIEGWKKLATDELEKYAKNE
PTLIRIWGDALFDIVDKDQNGAITLDEWKAYTKAAGIIQSSEDCEETFRV
CDIDESGQLDVDEMTRQHLGFWYTMDPACEKLYGGAVP
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 P Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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 K39 Y82 W86 I105 W108 G109 Y132 M165 T166 H169 W173 Y184
Binding residue
(residue number reindexed from 1)		H15 M18 K38 Y81 W85 I104 W107 G108 Y131 M164 T165 H168 W172 Y183
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
View graph for
Biological Process
External links
PDB RCSB:5zab, PDBe:5zab, PDBj:5zab
PDBsum5zab
PubMed29796619
UniProtP02592|AEQ2_AEQVI Aequorin-2

[Back to BioLiP]