Structure of PDB 4ud8 Chain A Binding Site BS01

Receptor Information
>4ud8 Chain A (length=500) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STLQQDFVKCLVDNSDFPITASFFSPDQNATLFKEELESTAQNLRYLTPS
NPKPVFIFEPLYETHVQAAVVCAKKLQLHLRLRSGGHDYEGLSFVAEDET
PFVIVDLSKLRQVDVDLDSNSAWAHAGATIGEVYYRIQEKSQTHGFPAGL
CSSLGIGGHLVGGAYGSMMRKFGLGADNVLDARIVDANGQILDRAAMGED
VFWAIRGGGGGSFGVILAWKIKLVPVPATVTVFTVTKTLEQDGTKVLYKW
EQIADKLDDDLFIRVIISPASKGNRTISMSYQAQFLGDSNRLLQVMQKSF
PELGLTKKDCTEMSWIKSVMYIAGFPNSAAPEALLAGKSLFKNHFKAKSD
FVKEPIPVEGLEGLWERFLEEDSPLTIWNPYGGMMSRISESEIPFPHRNG
TLFKIQWLSTWQDGKVSEERHMKWIREMYSYMEQYVSKNPRQAYVNYRDL
DLGTNEGETDAREWGAKYYKGNFERLVKIKGEFDPDNFFRHEQSVPTKIG
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 chain4ud8 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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PDB4ud8 Oxidation of Monolignols by Members of the Berberine Bridge Enzyme Family Suggests a Role in Cell Wall Metabolism.
Resolution2.088 Å
Binding residue
(original residue number in PDB)		L110 R111 S112 G113 G114 H115 D116 Y117 S121 G177 L178 C179 L182 G183 G185 G186 H187 A192 Y193 G238 G239 I244 Y476 N478
Binding residue
(residue number reindexed from 1)		L82 R83 S84 G85 G86 H87 D88 Y89 S93 G149 L150 C151 L154 G155 G157 G158 H159 A164 Y165 G210 G211 I216 Y444 N446
Annotation score2
Enzymatic activity
Enzyme Commision number 1.1.99.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding

View graph for
Molecular Function
External links
PDB RCSB:4ud8, PDBe:4ud8, PDBj:4ud8
PDBsum4ud8
PubMed26037923
UniProtO64743|BBE15_ARATH Monolignol oxidoreductase AtBBE-like 15 (Gene Name=MEE23)

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