Structure of PDB 1w1r Chain A Binding Site BS01

Receptor Information
>1w1r Chain A (length=479) Species: 4577 (Zea mays) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALALDGKLRTDSNATAAASTDFGNITSALPAAVLYPSSTGDLVALLSAAN
STPGWPYTIAFRGRGHSLMGQAFAPGGVVVNMASLGDAAAPPRINVSADG
RYVDAGGEQVWIDVLRASLARGVAPRSWTDYLYLTVGGTLSNAGISGQAF
RHGPQISNVLEMDVITGHGEMVTCSKQLNADLFDAVLGGLGQFGVITRAR
IAVEPAPARARWVRFVYTDFAAFSADQERLTAPRSFGPMSYVEGSVFVNQ
SLATDLANTGFFTDADVARIVALAGERNATTVYSIEATLNYAAVDQELAS
VLGTLSYVEGFAFQRDVAYAAFLDRVHGEEVALNKLGLWRVPHPWLNMFV
PRSRIADFDRGVFKGILQGTDIVGPLIVYPLNKSMWDDGMSAATPSEDVF
YAVSLLFSSNDLARLQEQNRRILRFCDLAGIQYKTYLARHTDRSDWVRHF
GAAKWNRFVEMKNKYDPKRLLSPGQDIFN
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 chain1w1r 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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PDB1w1r Structures of Michaelis and Product Complexes of Plant Cytokinin Dehydrogenase: Implications for Flavoenzyme Catalysis
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F61 F100 G102 R103 G104 H105 S106 Q110 T168 D169 Y170 L173 T174 G176 G177 S180 N181 G183 I184 V234 I235 W397 Y491 L492 S527
Binding residue
(residue number reindexed from 1)		F22 F61 G63 R64 G65 H66 S67 Q71 T129 D130 Y131 L134 T135 G137 G138 S141 N142 G144 I145 V195 I196 W345 Y436 L437 S472
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H105 D169 E288
Catalytic site (residue number reindexed from 1) H66 D130 E243
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:1w1r, PDBe:1w1r, PDBj:1w1r
PDBsum1w1r
PubMed15321719
UniProtQ9T0N8|CKX1_MAIZE Cytokinin dehydrogenase 1 (Gene Name=CKX1)

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