Structure of PDB 1qv0 Chain A Binding Site BS01

Receptor Information
>1qv0 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
TPEQTKRHQVCVEAFFRGCGMEYGKEIAFPQFLDGWKQLATSELKKWARN
EPTLIREWGDAVFDIFDGTITLDEWKAYGKISGISPSQEDCEATFRHCDL
DNAGDLDVDEMTRQHLGFWYTLDPEADGLYGNGVP
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 chain1qv0 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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PDB1qv0 Atomic resolution structure of obelin: soaking with calcium enhances electron density of the second oxygen atom substituted at the C2-position of coelenterazine.
Resolution1.1 Å
Binding residue
(original residue number in PDB)		H22 M25 I50 F88 W92 I111 W114 G115 Y138 M171 H175 W179 Y190
Binding residue
(residue number reindexed from 1)		H16 M19 I44 F82 W86 I105 W108 G109 Y128 M161 H165 W169 Y180
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H22 W92 Y138 H175 Y190
Catalytic site (residue number reindexed from 1) H16 W86 Y128 H165 Y180
Enzyme Commision number 1.13.12.5: Renilla-type luciferase.
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:1qv0, PDBe:1qv0, PDBj:1qv0
PDBsum1qv0
PubMed14592432
UniProtQ27709|OBL_OBELO Obelin

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