Structure of PDB 5xao Chain C Binding Site BS01

Receptor Information
>5xao Chain C (length=431) Species: 321614 (Parastagonospora nodorum SN15) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAPSRANTSVIVVGGGGTIGSSTALHLVRSGYTPSNVTVLDAYPIPSSQS
AGNDLAKIMGVSLRNPVDLQLALEARQMWNEDELFKKFFHNTGRLDCAHG
EKDIADLKSGYQALVDAGLDATNEWLDSEDEILKRMPLLSRDQIKGWKAI
FSKDGGWLAAAKAINAVGEYLRDQGVRFGFYGAGSFKAPLLAEGVCIGVE
TVDGTRYYADKVVLAAGAWSPTLVELHEQCVSKAWVYGHIQLTPEEAARY
KNSPVVYNGDVGFFFEPNEHGVIKVCDEFPGFTRFKMHQPFGAKAPKRIS
VPRSHAKHPTDTIPDASDVSIRRAIATFMPQFKNKKMFNQAMCWCTDTAD
AALLICEHPEWKNFVLATGDSGHSFKLLPNIGKHVVELLEGTLADDLAHA
WRWRPGSGDALKSRRSAPAKDLADMPGWNHD
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 chain5xao Chain C Residue 501 [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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PDB5xao X-ray structures of fructosyl peptide oxidases revealing residues responsible for gating oxygen access in the oxidative half reaction
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G14 G17 T18 I19 D41 A42 S47 Q49 S50 A51 K57 I58 G184 S185 F186 A216 G217 W219 L223 C343 C345 D370 G372 H373 S374 F375 K376
Binding residue
(residue number reindexed from 1)		G14 G17 T18 I19 D41 A42 S47 Q49 S50 A51 K57 I58 G184 S185 F186 A216 G217 W219 L223 C343 C345 D370 G372 H373 S374 F375 K376
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K297 V301
Catalytic site (residue number reindexed from 1) K297 V301
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:5xao, PDBe:5xao, PDBj:5xao
PDBsum5xao
PubMed28584265
UniProtQ0UIL6

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