Structure of PDB 2psj Chain A Binding Site BS01

Receptor Information
>2psj Chain A (length=306) Species: 6136 (Renilla reniformis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKVYDPEQRKRMITGPQWWARCKQMNVLDSFINYYDSEKHAENAVIFLHG
NATSSYLWRHVVPHIEPVARCIIPDLIGMGKSGKSGNGSYRLLDHYKYLT
AWFELLNLPKKIIFVGHDWGAALAFHYAYEHQDRIKAIVHMESVVDVIES
EWPDIEEDIALIKSEEGEKMVLENNFFVETVLPSKIMRKLEPEEFAAYLE
PFKEKGEVRRPTLSWPREIPLVKGGKPDVVQIVRNYNAYLRASDDLPKLF
IESDPGFFSNAIVEGAKKFPNTEFVKVKGLHFLQEDAPDEMGKYIKSFVE
RVLKNE
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 chain2psj Chain A Residue 501 [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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PDB2psj Crystal Structures of the Luciferase and Green Fluorescent Protein from Renilla reniformis.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		W156 D162 F180 K189 F261 H285
Binding residue
(residue number reindexed from 1)		W152 D158 F176 K185 F257 H281
Annotation score1
Binding affinityMOAD: Ki~20nM
PDBbind-CN: -logKd/Ki=7.70,Ki=20nM
Enzymatic activity
Catalytic site (original residue number in PDB) N53 D120 W121 E144 W156 G260 H285
Catalytic site (residue number reindexed from 1) N51 D118 W119 E142 W152 G256 H281
Enzyme Commision number 1.13.12.5: Renilla-type luciferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004301 epoxide hydrolase activity
GO:0004497 monooxygenase activity
GO:0016787 hydrolase activity
GO:0016831 carboxy-lyase activity
GO:0050248 Renilla-luciferin 2-monooxygenase activity
Biological Process
GO:0008218 bioluminescence

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2psj, PDBe:2psj, PDBj:2psj
PDBsum2psj
PubMed17980388
UniProtP27652|LUCI_RENRE Coelenterazine h 2-monooxygenase

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