Structure of PDB 4j0m Chain A Binding Site BS03

Receptor Information
>4j0m Chain A (length=724) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DFNETALLLAFKQNSVKSDPNNVLGNWKYEGSCSWRGVSCSDDGRIVGLD
LRNSGLTGTLNLVNLTALPNLQNLYLQGNYFSSGGDSSGSDCYLQVLDLS
SNSISDYSMVDYVFSKCSNLVSVNISNNKLVGKLGFAPSSLQSLTTVDLS
YNILSDKIPESFISDFPASLKYLDLTHNNLSGDFSDLSFGICGNLTFFSL
SQNNLSGDKFPITLPNCKFLETLNISRNNLAGKIPNGEYWGSFQNLKQLS
LAHNRLSGEIPPELSLLCKTLVILDLSGNTFSGELPSQFTACVWLQNLNL
GNNYLSGDFLNTVVSKITGITYLYVAYNNISGSVPISLTNCSNLRVLDLS
SNGFTGNVPSGFCSLQSSPVLEKILIANNYLSGTVPMELGKCKSLKTIDL
SFNELTGPIPKEIWMLPNLSDLVMWANNLTGTIPEGVCVKGGNLETLILN
NNLLTGSIPESISRCTNMIWISLSSNRLTGKIPSGIGNLSKLAILQLGNN
SLSGNVPRQLGNCKSLIWLDLNSNNLTGDLPGELASQAGLVMPGSVSGKQ
FAFVRNEGGTDCRGAGGLVEFEGIRAERLERLPMVHSCPATRIYSGMTMY
TFSANGSMIYFDISYNAVSGFIPPGYGNMGYLQVLNLGHNRITGTIPDSF
GGLKAIGVLDLSHNNLQGYLPGSLGSLSFLSDLDVSNNNLTGPIPFGGQL
TTFPVSRYANNSGLCGVPLRPCGS
Ligand information
Ligand IDBLD
InChIInChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1
InChIKeyIXVMHGVQKLDRKH-KNBKMWSGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O
CACTVS 3.370CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
OpenEye OEToolkits 1.7.2CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O
ACDLabs 12.01O=C1OCC3C(C2(C1CC(O)C(O)C2)C)CCC4(C)C(C(C)C(O)C(O)C(C)C(C)C)CCC34
CACTVS 3.370CC(C)[CH](C)[CH](O)[CH](O)[CH](C)[CH]1CC[CH]2[CH]3COC(=O)[CH]4C[CH](O)[CH](O)C[C]4(C)[CH]3CC[C]12C
FormulaC28 H48 O6
NameBrassinolide;
(3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5,6-dihydroxy-7a,9a-dime thylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one
ChEMBL
DrugBank
ZINCZINC000008221384
PDB chain4j0m Chain A Residue 804 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4j0m Structural basis for differential recognition of brassinolide by its receptors
Resolution2.5 Å
Binding residue
(original residue number in PDB)		W551 F584 F586 R588 Y627 T631
Binding residue
(residue number reindexed from 1)		W518 F551 F553 R555 Y594 T598
Annotation score1
Binding affinityMOAD: Kd=3.6nM
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
External links
PDB RCSB:4j0m, PDBe:4j0m, PDBj:4j0m
PDBsum4j0m
PubMed23709366
UniProtQ9ZWC8|BRL1_ARATH Serine/threonine-protein kinase BRI1-like 1 (Gene Name=BRL1)

[Back to BioLiP]