Structure of PDB 5lpv Chain A Binding Site BS01

Receptor Information
>5lpv Chain A (length=285) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLRKLAFADLLQATNGFHNDSLIGSGGFGDVYKAILKDGSAVAIKKLIHV
SGQGDREFMAEMETIGKIKHRNLVPLLGYCKVGDERLLVYEFMKYGSLED
VLHDGVKLNWSTRRKIAIGSARGLAFLHHNCSPHIIHRDMKSSNVLLDEN
LEARVSDFGMARLMSAMDTHLSVSTLAGTPGYVPPEYYQSFRCSTKGDVY
SYGVVLLELLTGKRPTDSPNLVGWVKQHAKLRISDVFDPELMKEDPALEI
ELLQHLKVAVACLDDRAWRRPTMVQVMAMFKEIQA
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain5lpv Chain A Residue 1200 [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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PDB5lpv Crystal structures of the phosphorylated BRI1 kinase domain and implications for brassinosteroid signal initiation.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		F894 V897 A909 K911 M959 K1011 L1016 D1027
Binding residue
(residue number reindexed from 1)		F28 V31 A43 K45 M93 K141 L146 D157
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D1009 K1011 S1013 N1014 D1027 M1037 T1049
Catalytic site (residue number reindexed from 1) D139 K141 S143 N144 D157 M167 T179
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5lpv, PDBe:5lpv, PDBj:5lpv
PDBsum5lpv
PubMed
UniProtO22476|BRI1_ARATH Protein BRASSINOSTEROID INSENSITIVE 1 (Gene Name=BRI1)

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