Structure of PDB 8cm2 Chain A Binding Site BS02

Receptor Information
>8cm2 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]
GGRLSVDASDIAEASRDFGGVARAEPMAVFHPRAAGDVAGLVGAAFRSAR
GFRVSARGHGHSISGQAQAAGGVVVDMSRGVARALPVHSAALGGHYVDVW
GGELWVDVLNWTLSHGGLAPRSWTDYLYLSVGGTLSNAGISGQAFHHGPQ
ISNVYELDVVTGKGEVVTCSETENPDLFFGVLGGLGQFGIITRARIALER
APKRVRWIRALYSNFSEFTADQERLISLGSGGGRRFDYVEGFVVAAEHSS
VLYCLEVTKNYDDETAGSVDQDVDTLLGELNFLPGTVFTTDLPYVDFLDR
VHKAELKLRAKGMWEVPHPWLNLFVPASRIADFDRGVFRGVLGGRTAGGP
VLIYPMNKHKWDPRSSAVTPDEEVFYLVAFLRSALPGAPESLEALARQNQ
RILDFCAGTGIGAKQYLPGHKARHEWAEHFGAARWDRFARLKAEFDPRAI
LAAGQGIFRP
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 chain8cm2 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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PDB8cm2 Cytokinin oxidase/dehydrogenase inhibitors: progress toward a practice
Resolution2.05 Å
Binding residue
(original residue number in PDB)		F57 A95 R96 G97 H98 G99 H100 S101 Q105 A106 T169 D170 Y171 L174 S175 G177 G178 S181 N182 I185 I235 I236 W389 Y487
Binding residue
(residue number reindexed from 1)		F18 A56 R57 G58 H59 G60 H61 S62 Q66 A67 T124 D125 Y126 L129 S130 G132 G133 S136 N137 I140 I190 I191 W320 Y416
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:8cm2, PDBe:8cm2, PDBj:8cm2
PDBsum8cm2
PubMed38776394
UniProtE3T1W8

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