Structure of PDB 5hmr Chain A Binding Site BS02

Receptor Information
>5hmr Chain A (length=447) Species: 4577 (Zea mays) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGRLSVDASDIAEASRDFGGVARAEPMAVFHPRAAGDVAGLVGAAFRSAR
GFRVSARGHGHSISGQAQAAGGVVVDMSRVARALPVHSAALGGHYVDVWG
GELWVDVLNWTLSHGGLAPRSWTDYLYLSVGGTLSNAGISGQAFHHGPQI
SNVYELDVVTGKGEVVTCSETENPDLFFGVLGGLGQFGIITRARIALERA
PKRVRWIRALYSNFSEFTADQERLISLGRRFDYVEGFVVAASVLYCLEVT
KNYDDETAGSVDQDVDTLLGELNFLPGTVFTTDLPYVDFLDRVHKAELKL
RAKGMWEVPHPWLNLFVPASRIADFDRGVFRGVLGGPVLIYPMNKHKWDP
RSSAVTPDEEVFYLVAFLRSALPGAPESLEALARQNQRILDFCAGTGIGA
KQYLPGHKARHEWAEHFGAARWDRFARLKAEFDPRAILAAGQGIFRP
Ligand information
Ligand IDFDZ
InChIInChI=1S/C10H7F3N4O2S/c11-10(12,13)19-7-3-1-2-6(4-7)15-9(18)16-8-5-14-17-20-8/h1-5H,(H2,15,16,18)
InChIKeyCKHACPXJTNTCBW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01
OpenEye OEToolkits 2.0.4		c1cc(cc(c1)OC(F)(F)F)NC(=O)Nc2cnns2
CACTVS 3.385FC(F)(F)Oc1cccc(NC(=O)Nc2snnc2)c1
FormulaC10 H7 F3 N4 O2 S
Name1-(1,2,3-thiadiazol-5-yl)-3-[3-(trifluoromethoxy)phenyl]urea
ChEMBL
DrugBank
ZINCZINC000584905576
PDB chain5hmr Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5hmr Novel thidiazuron-derived inhibitors of cytokinin oxidase/dehydrogenase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D170 V370 W389 N391 L423 L452
Binding residue
(residue number reindexed from 1)		D124 V293 W312 N314 L339 L368
Annotation score1
Binding affinityMOAD: ic50=35uM
Enzymatic activity
Catalytic site (original residue number in PDB) H100 D170 E285
Catalytic site (residue number reindexed from 1) H61 D124 E235
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:5hmr, PDBe:5hmr, PDBj:5hmr
PDBsum5hmr
PubMed27422623
UniProtE3T1W8

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