Structure of PDB 4i94 Chain A Binding Site BS01

Receptor Information
>4i94 Chain A (length=297) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHHSSGQFREFSIETIRNATSGFAAENIVSEHGERAPNVVYKGKLENQ
RRIAVKRFNRKSWPDSRQFLEEAKAVGQLRNHRMANLLGCCYEDEERLLI
AEFMPNETLAKHLFHWESQPMKWAMRLRVALHIAQALEYCTSKGRALYHD
LNAYRVLFDDDANPRLSCFGLMKNSRDGKSYSTNLAFTPPEYLRTGRVTP
ESVIYSFGTLLLDLLSGKHIPPSHALDLIRDRNIQMLMDSGLEGQFSSDD
GTELIRLASRCLQYEPRERPNPKSLVSAMIPLQKDLEIASHQLLGVP
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 chain4i94 Chain A Residue 401 [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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PDB4i94 Structural Characterization of the RLCK Family Member BSK8: A Pseudokinase with an Unprecedented Architecture
Resolution1.8 Å
Binding residue
(original residue number in PDB)		S63 N71 V73 A85 K87 F134 M135 T139 Y185 R186 L188 F200 N205
Binding residue
(residue number reindexed from 1)		S32 N40 V42 A54 K56 F103 M104 T108 Y154 R155 L157 F169 N174
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D181 Y185
Catalytic site (residue number reindexed from 1) D150 Y154
Enzyme Commision number 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
GO:0009742 brassinosteroid mediated signaling pathway

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Molecular Function
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Biological Process
External links
PDB RCSB:4i94, PDBe:4i94, PDBj:4i94
PDBsum4i94
PubMed23911552
UniProtQ9FHD7|BSK8_ARATH Serine/threonine-protein kinase BSK8 (Gene Name=BSK8)

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