Structure of PDB 1lnm Chain A Binding Site BS01

Receptor Information
>1lnm Chain A (length=160) Species: 7116 (Pieris brassicae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DGACPEVKPVDNFDWSQYHGKWWQVAAYPDHITKYGKCGWAEYTPEGKSV
KVSRYSVIHGKEYFSEGTAYPVGDSKIGKIYHSYTIGGVTQEGVFNVLST
DNKNYIIGYFCSYKGHMDLVWVLSRSMVLTGEAKTAVENYLIGSPVVDSQ
KLVYSDFSCK
Ligand information
Ligand IDDTX
InChIInChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1
InChIKeyXZTUSOXSLKTKJQ-CESUGQOBSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH](CC[C]34O)C5=CC(=O)OC5
OpenEye OEToolkits 1.5.0CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O
CACTVS 3.341C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5
OpenEye OEToolkits 1.5.0C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O
ACDLabs 10.04O=C1OCC(=C1)C2C4(C(O)(CC2)C5CCC3CC(O)CCC3(C)C5CC4)C
FormulaC23 H34 O4
NameDIGITOXIGENIN;
4-(3,14-DIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE
ChEMBLCHEMBL1453
DrugBankDB04177
ZINCZINC000003875959
PDB chain1lnm Chain A Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1lnm Structural mechanism of specific ligand recognition by a lipocalin tailored for the complexation of digoxigenin.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y39 H86 F114 W129
Binding residue
(residue number reindexed from 1)		Y35 H82 F110 W121
Annotation score1
Binding affinityMOAD: Kd=2nM
PDBbind-CN: -logKd/Ki=8.70,Kd=2.0nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0031409 pigment binding
Biological Process
GO:0000302 response to reactive oxygen species
GO:0006629 lipid metabolic process
GO:0006950 response to stress
Cellular Component
GO:0005576 extracellular region
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1lnm, PDBe:1lnm, PDBj:1lnm
PDBsum1lnm
PubMed12823976
UniProtP09464|BBP_PIEBR Bilin-binding protein

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