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Receptor Information

>1qv1 Chain A (length=187) Species: 32570 (Obelia longissima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

YAVKLKTDFDNPRWIKRHKHMFDFLDINGNGKITLDEIVSKASDDICAKL
EATPEQTKRHQVCVEAFFRGCGMEYGKEIAFPQFLDGWKQLATSELKKWA
RNEPTLIREWGDAVFDIFDGTITLDEWKAYGKISGISPSQEDCEATFRHC
DLDNAGDLDVDEMTRQHLGFWYTLDPEADGLYGNGVP

Ligand ID

CZH

InChI

InChI=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

InChIKey

HOSWCJDTHOAORT-SANMLTNESA-N

SMILES

Software	SMILES
CACTVS 3.341	OO[C]1(Cc2ccc(O)cc2)N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C1=O
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CC2=NC(=CN3C2=N[C@@](C3=O)(Cc4ccc(cc4)O)OO)c5ccc(cc5)O
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CC2=NC(=CN3C2=NC(C3=O)(Cc4ccc(cc4)O)OO)c5ccc(cc5)O
ACDLabs 10.04	O=C1N3C=C(N=C(C3=NC1(OO)Cc2ccc(O)cc2)Cc4ccccc4)c5ccc(O)cc5
CACTVS 3.341	OO[C@]1(Cc2ccc(O)cc2)N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C1=O

Formula

C26 H21 N3 O5

Name

C2-HYDROPEROXY-COELENTERAZINE;
8-BENZYL-2-HYDROPEROXY-2-(4-HYDROXY-BENZYL)-6-(4-HYDROXY-PHENYL)-2H-IMIDAZO[1,2-A]PYRAZIN-3-ONE

PDB chain

1qv1 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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Structure summary

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PDB	1qv1 Atomic resolution structure of obelin: soaking with calcium enhances electron density of the second oxygen atom substituted at the C2-position of coelenterazine.
Resolution	1.1 Å
Binding residue (original residue number in PDB)	H22 M25 I50 F88 W92 I111 W114 G115 Y138 I144 M171 H175 W179 Y190
Binding residue (residue number reindexed from 1)	H18 M21 I46 F84 W88 I107 W110 G111 Y130 I136 M163 H167 W171 Y182
Annotation score	1

Catalytic site (original residue number in PDB)	H22 W92 Y138 H175 Y190
Catalytic site (residue number reindexed from 1)	H18 W88 Y130 H167 Y182
Enzyme Commision number	1.13.12.5: Renilla-type luciferase.

	Molecular Function
GO:0005509	calcium ion binding
GO:0046872	metal ion binding

	Biological Process
GO:0008218	bioluminescence

PDB	RCSB:1qv1, PDBe:1qv1, PDBj:1qv1
PDBsum	1qv1
PubMed	14592432
UniProt	Q27709\|OBL_OBELO Obelin

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Structure of PDB 1qv1 Chain A Binding Site BS02