Structure of PDB 4j0m Chain B Binding Site BS02

Receptor Information
>4j0m Chain B (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 B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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 M632
Binding residue
(residue number reindexed from 1)		W518 F551 F553 R555 Y594 T598 M599
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)

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