Structure of PDB 6yaq Chain A Binding Site BS02

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 IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain6yaq 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6yaq Diphenylurea-derived cytokinin oxidase/dehydrogenase inhibitors for biotechnology and agriculture.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		F60 P98 R99 G100 Q101 G102 H103 S104 Q108 T166 D167 L171 T172 G174 G175 T176 S178 N179 G181 I182 G228 V232 I233 W388 Y486 S521
Binding residue
(residue number reindexed from 1)		F29 P67 R68 G69 Q70 G71 H72 S73 Q77 T135 D136 L140 T141 G143 G144 T145 S147 N148 G150 I151 G197 V201 I202 W357 Y455 S490
Annotation score1
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6yaq, PDBe:6yaq, PDBj:6yaq
PDBsum6yaq
PubMed32945834
UniProtA0A1D6QQD6

[Back to BioLiP]