Structure of PDB 4n1g Chain B Binding Site BS01

Receptor Information
>4n1g Chain B (length=194) Species: 32570 (Obelia longissima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASKYAVKLKTDFDNPRWIKRHKHMFDFLDINGNGKITLDEIVSKASDDIC
AKLEATPEQTKRHQVCVEAFFRGCGMEYGKEIAFPQYLDGWKQLATSELK
KWARNEPTLIREWGDAVFDIFDKDGSGTITLDEWKAYGKISGISPSQEDC
EATFRHCDLDNSGDLDVDEMTRQHLGFWYTLDPEADGLYGNGVP
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 chain4n1g Chain B 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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PDB4n1g Crystal structures of the F88Y obelin mutant before and after bioluminescence provide molecular insight into spectral tuning among hydromedusan photoproteins
Resolution1.5 Å
Binding residue
(original residue number in PDB)		H22 M25 F28 L29 A46 I50 Y88 W92 W114 G115 V118 Y138 S142 M171 H175 W179 Y190
Binding residue
(residue number reindexed from 1)		H21 M24 F27 L28 A45 I49 Y87 W91 W113 G114 V117 Y137 S141 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:4n1g, PDBe:4n1g, PDBj:4n1g
PDBsum4n1g
PubMed24418253
UniProtQ27709|OBL_OBELO Obelin

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