Structure of PDB 4oal Chain A Binding Site BS01

Receptor Information
>4oal Chain A (length=444) Species: 4577 (Zea mays) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGRLSVDASDIAEASRDFGGVARAEPMAVFHPRAAGDVAGLVGAAFRSAR
GFRVSARGHGHSISGQAQAAGGVVVDMSARALPVHSAALGGHYVDVWGGE
LWVDVLNWTLSHGGLAPRSWTDYLYLSVGGTLSNAGISGQAFHHGPQISN
VYELDVVTGKGEVVTCSETENPDLFFGVLGGLGQFGIITRARIALERAPK
RVRWIRALYSNFSEFTADQERLISLGRRFDYVEGFVVAAVLYCLEVTKNY
DDETAGSVDQDVDTLLGELNFLPGTVFTTDLPYVDFLDRVHKAELKLRAK
GMWEVPHPWLNLFVPASRIADFDRGVFRGVLGGPVLIYPMNKHKWDPRSS
AVTPDEEVFYLVAFLRSALPGAPESLEALARQNQRILDFCAGTGIGAKQY
LPGHKARHEWAEHFGAARWDRFARLKAEFDPRAILAAGQGIFRP
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 chain4oal 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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PDB4oal Kinetic and structural investigation of the cytokinin oxidase/dehydrogenase active site.
Resolution1.9 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 T121 D122 Y123 L126 S127 G129 G130 S133 N134 G136 I137 I187 I188 W309 Y400
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H100 D170 E285
Catalytic site (residue number reindexed from 1) H61 D122 E233
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4oal, PDBe:4oal, PDBj:4oal
PDBsum4oal
PubMed26519657
UniProtE3T1W8

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