Structure of PDB 1jf0 Chain A Binding Site BS01

Receptor Information
>1jf0 Chain A (length=192) Species: 32570 (Obelia longissima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KYAVKLQTDFDNPKWIKRHKFMFDYLDINGNGQITLDEIVSKASDDICKN
LGATPAQTQRHQDCVEAFFRGCGLEYGKETKFPEFLEGWKNLANADLAKW
ARNEPTLIREWGDAVFDIFDKDGSGTITLDEWKAYGRISGISPSEEDCEK
TFQHCDLDNSGELDVDEMTRQHLGFWYTLDPEADGLYGNGVP
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 chain1jf0 Chain A Residue 197 [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]
PDB1jf0 Structure of the Ca2+-regulated photoprotein obelin at 1.7 A resolution determined directly from its sulfur substructure.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		H22 M25 L29 I42 I50 F88 W92 W114 G115 Y138 I144 M171 H175 W179 Y190
Binding residue
(residue number reindexed from 1)		H19 M22 L26 I39 I47 F85 W89 W111 G112 Y135 I141 M168 H172 W176 Y187
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H22 W92 Y138 H175 Y190
Catalytic site (residue number reindexed from 1) H19 W89 Y135 H172 Y187
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:1jf0, PDBe:1jf0, PDBj:1jf0
PDBsum1jf0
PubMed
UniProtQ27709|OBL_OBELO Obelin

[Back to BioLiP]