Structure of PDB 6yaq Chain A Binding Site BS01

Receptor Information
>6yaq Chain A (length=499) Species: 4577 (Zea mays) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLPGDLFGLGIASRIRTDSNSTAKAATDFGQMVRAAPEAVFHPATPADIA
ALVRFSATSAAPFPVAPRGQGHSWRGQALAPGGVVVDMGSLGRGPRINVS
AATGAEPFVDAGGEQLWVDVLRATLRHGLAPRVWTDYLRLTVGGTLSNAG
IGGQAFRHGPQIANVHELDVVTGTGEMVTCSMDVNSDLFMAALGGLGQFG
VITRARIRLEPAPKRVRWVRLAYTDVATFTKDQEFLISNRTSQVGFDYVE
GQVQLNRSLVEGPKSTPFFSGADLARLAGLASRTGPTAIYYIEGAMYYTE
DTAISVDKKMKALLDQLSFEPGFPFTKDVTFVQFLDRVREEERVLRSAGA
WEVPHPWLNLFVPRSRILDFDDGVFKALLKDANPAGIILMYPMNKDRWDD
RMTAMTPATDDDDNVFYAVSFLWSALSADDVPQLERWNKAVLDFCDRSGI
ECKQYLPHYTSQDGWRRHFGAKWSRIAELKARYDPRALLSPGQRIFPVP
Ligand information
Ligand IDOHZ
InChIInChI=1S/C16H14ClF3N2O3/c17-11-7-12(9-13(8-11)25-16(18,19)20)21-15(24)22-14-4-2-1-3-10(14)5-6-23/h1-4,7-9,23H,5-6H2,(H2,21,22,24)
InChIKeyMFPOPEHXGDSREH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OCCc1ccccc1NC(=O)Nc2cc(Cl)cc(OC(F)(F)F)c2
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CCO)NC(=O)Nc2cc(cc(c2)Cl)OC(F)(F)F
FormulaC16 H14 Cl F3 N2 O3
Name1-(3-Chloro-5-trifluoromethoxy-phenyl)-3-[2-(2-hydroxy-ethyl)-phenyl]-urea;
1-[3-chloranyl-5-(trifluoromethyloxy)phenyl]-3-[2-(2-hydroxyethyl)phenyl]urea
ChEMBL
DrugBank
ZINC
PDB chain6yaq Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6yaq Diphenylurea-derived cytokinin oxidase/dehydrogenase inhibitors for biotechnology and agriculture.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		D167 V369 E372 W382 N390 I418 L420 Y422 L453
Binding residue
(residue number reindexed from 1)		D136 V338 E341 W351 N359 I387 L389 Y391 L422
Annotation score1
Binding affinityMOAD: ic50=0.059uM
Enzymatic activity
Catalytic site (original residue number in PDB) H103 D167 E281
Catalytic site (residue number reindexed from 1) H72 D136 E250
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6yaq, PDBe:6yaq, PDBj:6yaq
PDBsum6yaq
PubMed32945834
UniProtA0A1D6QQD6

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