Structure of PDB 1s36 Chain A Binding Site BS01

Receptor Information
>1s36 Chain A (length=185) Species: 32570 (Obelia longissima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKLKTDFDNPRWIKRHKHMFDFLDINGNGKITLDEIVSKASDDICAKLEA
TPEQTKRHQVCVEAFFRGCGMEYGKEIAFPQFLDGFKQLATSELKKWARN
EPTLIREWGDAVFDIFDGTITLDEWKAYGKISGISPSQEDCEATFRHCDL
DNSGDLDVDEMTRQHLGFWYTLDPEADGLYGNGVP
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 chain1s36 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1s36 Crystal structure of a Ca2+-discharged photoprotein: implications for mechanisms of the calcium trigger and bioluminescence
Resolution1.96 Å
Binding residue
(original residue number in PDB)		H22 M25 F88 F92 W114 G115 Y138 M171 H175 W179
Binding residue
(residue number reindexed from 1)		H16 M19 F82 F86 W108 G109 Y128 M161 H165 W169
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H22 F92 Y138 H175 Y190
Catalytic site (residue number reindexed from 1) H16 F86 Y128 H165 Y180
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:1s36, PDBe:1s36, PDBj:1s36
PDBsum1s36
PubMed15155735
UniProtQ27709|OBL_OBELO Obelin

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