Structure of PDB 8bjy Chain A Binding Site BS01

Receptor Information
>8bjy Chain A (length=427) Species: 321614 (Parastagonospora nodorum SN15) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAPSRANTKVIVVGGGGTIGSSTALHLVRSGYTPSNVTVLDAYPIPSCQS
AGNDLNKIMGVSADPAADAARQMWNEDELFKKFFHNTGRLDCAHGEKDIA
DLKKLYQNLVDWGLDATVEWLDSEDEILKRMPQLTRDQIKGWKAIFSKDG
GWLAAAKAIKAIGEYLRDQGVRFGFYGAGSFKQPLLAEGVCIGVETVDGT
RYYADKVVLAAGAWSPTLVELQEQCVSKAWVYGHIQLTPEEAARYKNSPV
VYNGDVGFFFEPNEHGIIKVCDEFPGFTRFKMHQPFGAKAPKRISVPRSH
CKHPTDTIPDASIVRIRRAIATFMPQFKNKPLFNQAMCWCTDTADGHLLI
CEHPEWKNFYLATGDSGHSFKLLPIIGKYVVELLEGTLADELAHKWRWRP
GSGDALKSRREAPAKDLADMPGWNHDH
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 chain8bjy Chain A Residue 502 [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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PDB8bjy Engineered Fructosyl Peptide Oxidase - X02B mutant
Resolution1.475 Å
Binding residue
(original residue number in PDB)		G14 G17 T18 I19 D41 A42 S47 Q49 S50 A51 K57 I58 G179 S180 F181 A211 G212 W214 L218 W230 C338 C340 D365 G367 H368 S369 F370 K371
Binding residue
(residue number reindexed from 1)		G14 G17 T18 I19 D41 A42 S47 Q49 S50 A51 K57 I58 G179 S180 F181 A211 G212 W214 L218 W230 C338 C340 D365 G367 H368 S369 F370 K371
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008115 sarcosine oxidase activity
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0051698 saccharopine oxidase activity

View graph for
Molecular Function
External links
PDB RCSB:8bjy, PDBe:8bjy, PDBj:8bjy
PDBsum8bjy
PubMed37903872
UniProtQ0UIL6

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