Structure of PDB 3c0p Chain A Binding Site BS01

Receptor Information
>3c0p Chain A (length=496) Species: 4577 (Zea mays) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PWPASLAALALDGKLRTDSNATAAASTDFGNITSALPAAVLYPSSTADLV
ALLSAANSTPGWPYTIAFRGRGHSLMGQAFAPGGVVVNMASLGDAAAPPR
INVSADGRYVDAGGEQVWIDVLRASLARGVAPRSWTDYLYLTVGGTLSNA
GISGQAFRHGPQISNVLEMDVITGHGEMVTCSKQLNADLFDAVLGGLGQF
GVITRARIAVEPAPARARWVRLVYTDFAAFSADQERLTAPRSFGPMSYVE
GSVFVNQSLATDLANTGFFTDADVARIVALAGERNATTVYSIEATLNYDN
ATAAAAAVDQELASVLGTLSYVEGFAFQRDVAYAAFLDRVHGEEVALNKL
GLWRVPHPWLNMFVPRSRIADFDRGVFKGILQGTDIVGPLIVYPLNKSMW
DDGMSAATPSEDVFYAVSLLFSSVAPNDLARLQEQNRRILRFCDLAGIQY
KTYLARHTDRSDWVRHFGAAKWNRFVEMKNKYDPKRLLSPGQDIFN
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 chain3c0p Chain A Residue 1535 [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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PDB3c0p Mechanism-based inhibitors of cytokinin oxidase/dehydrogenase attack FAD cofactor
Resolution1.95 Å
Binding residue
(original residue number in PDB)		F61 F100 G102 R103 G104 H105 S106 Q110 T168 D169 Y170 L173 T174 G176 G177 T178 S180 N181 I184 V234 I235 W391 Y491 L492 S527
Binding residue
(residue number reindexed from 1)		F29 F68 G70 R71 G72 H73 S74 Q78 T136 D137 Y138 L141 T142 G144 G145 T146 S148 N149 I152 V202 I203 W353 Y453 L454 S489
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H105 D169 E288
Catalytic site (residue number reindexed from 1) H73 D137 E250
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
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:3c0p, PDBe:3c0p, PDBj:3c0p
PDBsum3c0p
PubMed18571199
UniProtQ9T0N8|CKX1_MAIZE Cytokinin dehydrogenase 1 (Gene Name=CKX1)

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