Structure of PDB 5hqx Chain A Binding Site BS02

Receptor Information
>5hqx Chain A (length=460) Species: 4577 (Zea mays) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VGGGRLSVDASDIAEASRDFGGVARAEPMAVFHPRAAGDVAGLVGAAFRS
ARGFRVSARGHGHSISGQAQAAGGVVVDMSRGRARALPVHSAALGGHYVD
VWGGELWVDVLNWTLSHGGLAPRSWTDYLYLSVGGTLSNAGISGQAFHHG
PQISNVYELDVVTGKGEVVTCSETENPDLFFGVLGGLGQFGIITRARIAL
ERAPKRVRWIRALYSNFSEFTADQERLISLGSGRRFDYVEGFVVAAESVL
YCLEVTKNYDDETAGSVDQDVDTLLGELNFLPGTVFTTDLPYVDFLDRVH
KAELKLRAKGMWEVPHPWLNLFVPASRIADFDRGVFRGVLGGRAGAGGPV
LIYPMNKHKWDPRSSAVTPDEEVFYLVAFLRSALPGAPESLEALARQNQR
ILDFCAGTGIGAKQYLPGHKARHEWAEHFGAARWDRFARLKAEFDPRAIL
AAGQGIFRPP
Ligand information
Ligand IDEDZ
InChIInChI=1S/C11H12N4O2S/c16-6-5-8-3-1-2-4-9(8)13-11(17)14-10-7-12-15-18-10/h1-4,7,16H,5-6H2,(H2,13,14,17)
InChIKeyDJQZHXFMOOHESI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc(c(c1)CCO)NC(=O)Nc2cnns2
ACDLabs 12.01c1ccc(c(c1)CCO)NC(Nc2cnns2)=O
CACTVS 3.385OCCc1ccccc1NC(=O)Nc2snnc2
FormulaC11 H12 N4 O2 S
Name1-[2-(2-hydroxyethyl)phenyl]-3-(1,2,3-thiadiazol-5-yl)urea
ChEMBL
DrugBank
ZINCZINC000584905539
PDB chain5hqx Chain A Residue 602 [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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PDB5hqx Novel thidiazuron-derived inhibitors of cytokinin oxidase/dehydrogenase.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		D170 V370 W389 N391 L423 Y425 L448 L452 Y487 L488
Binding residue
(residue number reindexed from 1)		D127 V299 W318 N320 L351 Y353 L376 L380 Y415 L416
Annotation score1
Binding affinityMOAD: ic50=120uM
Enzymatic activity
Catalytic site (original residue number in PDB) H100 D170 E285
Catalytic site (residue number reindexed from 1) H63 D127 E240
Enzyme Commision number 1.5.99.12: cytokinin dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0016491 oxidoreductase activity
GO:0019139 cytokinin dehydrogenase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
Biological Process
GO:0009690 cytokinin metabolic process
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5hqx, PDBe:5hqx, PDBj:5hqx
PDBsum5hqx
PubMed27422623
UniProtE3T1W8

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