Structure of PDB 4oh4 Chain A Binding Site BS02

Receptor Information
>4oh4 Chain A (length=303) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLEVLFQGPHMAFEKPLRKLTFADLLQATNGFHNDSLIGSGGFGDVYKAI
LKDGSAVAIKKLIHVSGQGDREFMAEMETIGKIKHRNLVPLLGYCKVGDE
RLLVYEFMKYGSLEDVLHDKLNWSTRRKIAIGSARGLAFLHHNCSPHIIH
RDMKSSNVLLDENLEARVSDFGMARLMSAMDTHLSVSTLAGTPGYVPPEY
YQSFRCSTKGDVYSYGVVLLELLTGKRPTDSPDFGDNNLVGWVKQHAKLR
ISDVFDPELMKEDPALEIELLQHLKVAVACLDDRAWRRPTMVQVMAMFKE
IQA
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 chain4oh4 Chain A Residue 1201 [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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PDB4oh4 Structural insights into the negative regulation of BRI1 signaling by BRI1-interacting protein BKI1.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		G893 A909 F958 M959 S963 D966 K1011 S1013 N1014 L1016 D1027
Binding residue
(residue number reindexed from 1)		G42 A58 F107 M108 S112 D115 K154 S156 N157 L159 D170
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) D152 K154 S156 N157 D170 M180 T192
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:4oh4, PDBe:4oh4, PDBj:4oh4
PDBsum4oh4
PubMed25331450
UniProtO22476|BRI1_ARATH Protein BRASSINOSTEROID INSENSITIVE 1 (Gene Name=BRI1)

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