Structure of PDB 2f8p Chain A Binding Site BS04

Receptor Information
>2f8p Chain A (length=190) Species: 32570 (Obelia longissima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASKYAVKLKTDFDNPRWIKRHKHMFDFLDINGNGKITLDEIVSKASDDIC
AKLEATPEQTKRHQVCVEAFFRGCGMEYGKEIAFPQFLDGWKQLATSELK
KWARNEPTLIREWGDAVFDIFDKDGSGTITLDEWKAYGKISGISPSQEDC
EATFRHCDLDNSGDLDVDEMTRQHLGFWYTLDPEADGLYG
Ligand information
Ligand IDCEI
InChIInChI=1S/C25H21N3O3/c29-20-10-6-18(7-11-20)15-24(31)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(30)13-9-19/h1-13,16,29-30H,14-15H2,(H,26,28,31)
InChIKeyCJIIERPDFZUYPI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1ccc(CC(=O)Nc2ncc(nc2Cc3ccccc3)c4ccc(O)cc4)cc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)Cc2c(ncc(n2)c3ccc(cc3)O)NC(=O)Cc4ccc(cc4)O
ACDLabs 10.04O=C(Nc1ncc(nc1Cc2ccccc2)c3ccc(O)cc3)Cc4ccc(O)cc4
FormulaC25 H21 N3 O3
NameN-[3-BENZYL-5-(4-HYDROXYPHENYL)PYRAZIN-2-YL]-2-(4-HYDROXYPHENYL)ACETAMIDE;
COELENTERAMIDE
ChEMBL
DrugBankDB04049
ZINCZINC000006580946
PDB chain2f8p Chain A Residue 1526 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2f8p Crystal structure of obelin after Ca2+-triggered bioluminescence suggests neutral coelenteramide as the primary excited state.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		H22 M25 L29 A46 I50 F72 F88 W92 W114 G115 V118 M171 H175 W179 Y190
Binding residue
(residue number reindexed from 1)		H21 M24 L28 A45 I49 F71 F87 W91 W113 G114 V117 M170 H174 W178 Y189
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H22 W92 Y138 H175 Y190
Catalytic site (residue number reindexed from 1) H21 W91 Y137 H174 Y189
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:2f8p, PDBe:2f8p, PDBj:2f8p
PDBsum2f8p
PubMed16467137
UniProtQ27709|OBL_OBELO Obelin

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