Structure of PDB 3t4k Chain A Binding Site BS01

Receptor Information
>3t4k Chain A (length=268) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDDANKIRREEVLVSMCDQRARMLQDQFSVSVNHVHALAILVSTFHYHKN
PSAIDQETFAEYTARTAFERPLLSGVAYAEKVVNFEREMFERQHNWVIKT
MDRGEPSPVRDEYAPVIFSQDSVSYLESLDMMSGEEDRENILRARETGKA
VLTSPFRLLETHHLGVVLTFPVYKSSLPENPTVEERIAATAGYLGGAFDV
ESLVENLLGQLAGNQAIVVHVYDITNASDPLVMYGNQDEEADRSLSHESK
LDFGDPFRKHKMICRYHQ
Ligand information
Ligand IDEMU
InChIInChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)
InChIKeyNWBJYWHLCVSVIJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNc2c3c([nH]cn3)ncn2
CACTVS 3.341C(Nc1ncnc2[nH]cnc12)c3ccccc3
ACDLabs 10.04n2c1c(ncn1)c(nc2)NCc3ccccc3
FormulaC12 H11 N5
NameN-BENZYL-9H-PURIN-6-AMINE;
BENZYLAMINOPURINE
ChEMBLCHEMBL228862
DrugBank
ZINCZINC000000043479
PDB chain3t4k Chain A Residue 400 [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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PDB3t4k Structural basis for cytokinin recognition by Arabidopsis thaliana histidine kinase 4.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		L251 D262 F281 L284 V292 G320 A322
Binding residue
(residue number reindexed from 1)		L126 D137 F156 L159 V167 G195 A197
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.13.3: histidine kinase.
3.1.3.16: protein-serine/threonine phosphatase.
External links
PDB RCSB:3t4k, PDBe:3t4k, PDBj:3t4k
PDBsum3t4k
PubMed21964459
UniProtQ9C5U0|AHK4_ARATH Histidine kinase 4 (Gene Name=AHK4)

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