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Receptor Information

>4nqg Chain A (length=197) Species: 31874 (Mitrocoma cellularia) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SMGSRYAVKLDTDFDNPKWIARHKHMFNFLDINSNGQINLNEMVHKASNI
ICKKLGATEEQTRRHQKCVEDFFGGAGLEYDKDTTWPEYIEGWKRLAKTE
LERHSKNRVTLIRLWGDALFDIIDKDGNGSVSLDEWIQYTHCAGIQQSRG
QCEATFAHCDLDGDGKLDVDEMTRQHLGFWYSVDSTCEGLYGGAVPY

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

4nqg 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	4nqg Multiple Isospecies of Ca(2+)-regulated Photoprotein Mitrocomin from Jellyfish Mitrocoma cellularia: Cloning, Characterization, and Crystal Structure
Resolution	1.301 Å
Binding residue (original residue number in PDB)	H24 M27 I52 F74 Y90 W94 W116 G117 L120 Y140 M173 H177 W181 Y192
Binding residue (residue number reindexed from 1)	H23 M26 I51 F73 Y89 W93 W115 G116 L119 Y139 M172 H176 W180 Y191
Annotation score	1

Catalytic site (original residue number in PDB)	H24 W94 Y140 H177 Y192
Catalytic site (residue number reindexed from 1)	H23 W93 Y139 H176 Y191
Enzyme Commision number	?

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

	Biological Process
GO:0008218	bioluminescence

PDB	RCSB:4nqg, PDBe:4nqg, PDBj:4nqg
PDBsum	4nqg
PubMed
UniProt	P39047\|MYTR_MITCE Mitrocomin (Gene Name=MI17)

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Structure of PDB 4nqg Chain A Binding Site BS01