Structure of PDB 4i3b Chain B Binding Site BS01

Receptor Information
>4i3b Chain B (length=138) Species: 7937 (Anguilla japonica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVEKFVGTWKIADSHNFGEYLKAIGAPKELSDGGDATTPTLYISQKDGDK
MTVKIENGPPTFLDTQVKFKLGEEFDEFPSDRRKGVKSVVNLVGEKLVYV
QKWDGKETTYVREIKDGKLVVTLTMGDVVAVRSYRRAT
Ligand information
Ligand IDBLR
InChIInChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-
InChIKeyBPYKTIZUTYGOLE-IFADSCNNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)C=C)C)Cc3c(c(c([nH]3)C=C4C(=C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O
OpenEye OEToolkits 1.7.6Cc1c(c([nH]c1/C=C\2/C(=C(C(=O)N2)C=C)C)Cc3c(c(c([nH]3)/C=C\4/C(=C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O
CACTVS 3.385CC1=C(C=C)C(NC1=O)=Cc2[nH]c(Cc3[nH]c(C=C4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
CACTVS 3.385CC1=C(C=C)C(/NC1=O)=C/c2[nH]c(Cc3[nH]c(\C=C4/NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
FormulaC33 H36 N4 O6
Name3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;
Bilirubin IX alpha
ChEMBLCHEMBL501680
DrugBank
ZINCZINC000018007499
PDB chain4i3b Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4i3b A bilirubin-inducible fluorescent protein from eel muscle
Resolution1.199 Å
Binding residue
(original residue number in PDB)		F17 L21 L30 L41 I43 V53 I55 N57 T61 P79 S80 D81 L97 R112 L119 R132 Y134
Binding residue
(residue number reindexed from 1)		F17 L21 L30 L41 I43 V53 I55 N57 T61 P79 S80 D81 L97 R112 L119 R132 Y134
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005504 fatty acid binding
GO:0008289 lipid binding
Biological Process
GO:0008218 bioluminescence
GO:0015908 fatty acid transport
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4i3b, PDBe:4i3b, PDBj:4i3b
PDBsum4i3b
PubMed23768684
UniProtP0DM59|UNAG_ANGJA Bilirubin-inducible fluorescent protein UnaG

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