Structure of PDB 5d79 Chain A Binding Site BS02

Receptor Information
>5d79 Chain A (length=498) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HEDFLKCLSYTVEPKVIHTSKDSSFFSILDSSIQNPRFSVSETPKPVSII
TPVKASDVQTVIRCAQLHGIHVRTRSAGHCYEGLSYIAYNKPFAVIDLRN
LRSISLDVDNRTGWVQTGATAGELYYEIGKTTKSLAFPAGIHPTVGVGGQ
FSGGGYGTLLRKYGLAADNIIDALVVDASGRILDRQAMGEDYFWAIRGGG
GSSFGVILSWKVKLVDVPSTITVFKVQKTSKKEAVRIIKKWQYAADKVPD
DLFIRTTLERSNKNAVHALFTGLYIGPVNNLLALMEEKFPELGLEKEGCE
EMSWIESVLWFADFPKGESLGVLTNRERTSLSFKGKDDFVQEPIPEAAIQ
EIWRRLEAPEARLGKIILTPFGGKMSEMAEYETPFPHRGGNLYEIQYVAY
WREEEDKNKTETDKYLKWVDSVYEFMTPYVSKSPRGAYVNFKDMDLGMYL
GKKKTKYEEGKSWGVKYFKNNFERLVRVKTRVDPTDFFCDEQSIPLVN
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 chain5d79 Chain A Residue 603 [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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PDB5d79 Structure of a Berberine Bridge Enzyme-Like Enzyme with an Active Site Specific to the Plant Family Brassicaceae.
Resolution1.849 Å
Binding residue
(original residue number in PDB)		T106 S108 A109 G110 H111 C112 Y113 S117 T149 H174 V177 G178 G180 G181 Q182 Y188 G233 S234 I239 Y470 N472 F473
Binding residue
(residue number reindexed from 1)		T74 S76 A77 G78 H79 C80 Y81 S85 T117 H142 V145 G146 G148 G149 Q150 Y156 G201 S202 I207 Y438 N440 F441
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.-
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:5d79, PDBe:5d79, PDBj:5d79
PDBsum5d79
PubMed27276217
UniProtQ9FI21|BBE28_ARATH Berberine bridge enzyme-like 28 (Gene Name=At5g44440)

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