Structure of PDB 5hmr Chain A Binding Site BS01

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 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 chain5hmr 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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PDB5hmr Novel thidiazuron-derived inhibitors of cytokinin oxidase/dehydrogenase.
Resolution2.0 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 G184 I185 I235 I236 W389 Y487
Binding residue
(residue number reindexed from 1)		F18 A56 R57 G58 H59 G60 H61 S62 Q66 A67 T123 D124 Y125 L128 S129 G131 G132 S135 N136 G138 I139 I189 I190 W312 Y403
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
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Cellular Component
External links
PDB RCSB:5hmr, PDBe:5hmr, PDBj:5hmr
PDBsum5hmr
PubMed27422623
UniProtE3T1W8

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