Structure of PDB 3t4q Chain B Binding Site BS01

Receptor Information

>3t4q Chain B (length=263) Species: 3702 (Arabidopsis thaliana)

DDANKIRREEVLVSMCDQRARMLQDQFSVSVNHVHALAILVSTFHYHKNP
SAIDQETFAEYTARTAFERPLLSGVAYAEKVVNFEREMFERQHNWVIKTM
DRGEPSPVRDEYAPVIFSQDSVSYLESLDMMSGEEDRENILRARETGKAV
LTSPFRLLETHHLGVVLTFPVYKSSLPENPTVEERIAATAGYLGGAFDVE
SLVENLLGQLAGNQAIVVHVYDITNASDPLVMYGNQDESLSHESKLDFGD
PFRKHKMICRYHQ

Ligand information

• Ligand ID: ZEA
• InChI: InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+
• InChIKey: UZKQTCBAMSWPJD-FARCUNLSSA-N
• SMILES:
  OpenEye OEToolkits 1.7.5: CC(=CCNc1c2c([nH]cn2)ncn1)CO
  OpenEye OEToolkits 1.7.5: C/C(=C\CNc1c2c([nH]cn2)ncn1)/CO
  CACTVS 3.385: CC(/CO)=C\CNc1ncnc2[nH]cnc12
  CACTVS 3.385: CC(CO)=CCNc1ncnc2[nH]cnc12
  ACDLabs 10.04: n2c1c(ncn1)c(nc2)NC\C=C(/C)CO
• Formula: C10 H13 N5 O
• Name: (2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol;
  TRANS-ZEATIN
• ChEMBL: CHEMBL525239
• DrugBank: DB11337
• ZINC: ZINC000004492895
• PDB chain: 3t4q Chain B Residue 400

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3t4q Structural basis for cytokinin recognition by Arabidopsis thaliana histidine kinase 4.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): L251 M256 D262 F281 L283 L284 V292 T294 G320 A322
• Binding residue (residue number reindexed from 1): L125 M130 D136 F155 L157 L158 V166 T168 G194 A196
• Annotation score: 1
• Binding affinity: BindingDB: EC50=1100nM

Enzymatic activity

• Enzyme Commision number: 2.7.13.3: histidine kinase.
  3.1.3.16: protein-serine/threonine phosphatase.

External links

• PDB: RCSB:3t4q, PDBe:3t4q, PDBj:3t4q
• PDBsum: 3t4q
• PubMed: 21964459
• UniProt: Q9C5U0|AHK4_ARATH Histidine kinase 4 (Gene Name=AHK4)