Structure of PDB 8cj9 Chain A Binding Site BS01

Receptor Information
>8cj9 Chain A (length=494) Species: 4577 (Zea mays) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLPGDLFGLGIASRIRTDSNSTAKAATDFGQMVRAAPEAVFHPATPADIA
ALVRFSATSAAPFPVAPRGQGHSWRGQALAPGGVVVDMGSLGRGPRINVS
AAAEPFVDAGGEQLWVDVLRATLRHGLAPRVWTDYLRLTVGGTLSNAGIG
GQAFRHGPQIANVHELDVVTGTGEMVTCSMDVNSDLFMAALGGLGQFGVI
TRARIRLEPAPKRVRWVRLAYTDVATFTKDQEFLISNRTQVGFDYVEGQV
QLNRSLVEGPKSTPFFSGADLARLAGLASRTGPTAIYYIEGAMYYTEDTA
ISVDKKMKALLDQLSFEPGFPFTKDVTFVQFLDRVREEERVLRSAGAWEV
PHPWLNLFVPRSRILDFDDGVFKALLKDANPAGIILMYPMNKDRWDDRMT
AMTPATDDDDNVFYAVSFLWSALSADDVPQLERWNKAVLDFCDRSGIECK
QYLPHYTSQDGWRRHFGAKWSRIAELKARYDPRALLSPGQRIFP
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 chain8cj9 Chain A Residue 601 [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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PDB8cj9 Cytokinin oxidase/dehydrogenase inhibitors: progress toward a practice
Resolution1.93 Å
Binding residue
(original residue number in PDB)		F60 P98 G100 Q101 G102 H103 S104 Q108 T166 D167 Y168 L171 T172 G175 S178 N179 G181 I182 G228 V232 I233 W388 Y486 L487
Binding residue
(residue number reindexed from 1)		F29 P67 G69 Q70 G71 H72 S73 Q77 T133 D134 Y135 L138 T139 G142 S145 N146 G148 I149 G195 V199 I200 W354 Y452 L453
Annotation score1
Enzymatic activity
Enzyme Commision number 1.5.99.12: cytokinin dehydrogenase.
Gene Ontology
Molecular Function
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8cj9, PDBe:8cj9, PDBj:8cj9
PDBsum8cj9
PubMed38776394
UniProtE3T1X2

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